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NCID-ZINC06005914

 MMsINC code: MMs02516007
Type: Ionized
Formula: C39H38N5O2+
SMILES:   O=C(NCCCC[NH2+]CCCNC(=O)c1cc(nc2c1cccc2)-c1ccccc1)c1cc(nc2c1
cccc2)-c1ccccc1
InChI:   InChI=1/C39H37N5O2/c45-38(32-26-36(28-14-3-1-4-15-28)43-34-20-9-7-18-30(32)34)41-24-12-11-22-40-23-13-25-42-39(46)33-27-37(29-16-5-2-6-17-29)44-35-21-10-8-19-31(33)35/h1-10,14-21,26-27,40H,11-13,22-25H2,(H,41,45)(H,42,46)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 608.766 g/mol  logS: -9.78678  SlogP: 6.0105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00653923  Sterimol/B1: 2.61724  Sterimol/B2: 3.57022  Sterimol/B3: 3.7431
  Sterimol/B4: 11.4979  Sterimol/L: 28.4132 
 
 Surface and Volume Properties
  Accessible surface: 1071.59  Positive charged surface: 661.005  Negative charged surface: 392.262  Volume: 618.25
  Hydrophobic surface: 920.006  Hydrophilic surface: 151.584
 
 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:


MMs02516006
NCID-ZINC06005914