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NCID-ZINC06005912

 MMsINC code: MMs02516005
Type: Ionized
Formula: C39H38N5O2+
SMILES:   O=C(NCCC[NH+](CCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)C)c1cc(nc2c
1cccc2)-c1ccccc1
InChI:   InChI=1/C39H37N5O2/c1-44(24-12-22-40-38(45)32-26-36(28-14-4-2-5-15-28)42-34-20-10-8-18-30(32)34)25-13-23-41-39(46)33-27-37(29-16-6-3-7-17-29)43-35-21-11-9-19-31(33)35/h2-11,14-21,26-27H,12-13,22-25H2,1H3,(H,40,45)(H,41,46)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 608.766 g/mol  logS: -9.71596  SlogP: 5.5717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769768  Sterimol/B1: 2.5884  Sterimol/B2: 6.68817  Sterimol/B3: 7.54019
  Sterimol/B4: 7.86646  Sterimol/L: 23.9748 
 
 Surface and Volume Properties
  Accessible surface: 1055.17  Positive charged surface: 652.042  Negative charged surface: 383.654  Volume: 618.875
  Hydrophobic surface: 908.766  Hydrophilic surface: 146.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02516004
NCID-ZINC06005912