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NCID-ZINC04933895

 MMsINC code: MMs02416811
Type: Ionized
Formula: C36H40N2O2+2
SMILES:   O=C(CC([NH+]1CC[NH+](CC1)C(CC(=O)c1ccccc1)c1ccc(cc1)C)c1ccc(
cc1)C)c1ccccc1
InChI:   InChI=1/C36H38N2O2/c1-27-13-17-29(18-14-27)33(25-35(39)31-9-5-3-6-10-31)37-21-23-38(24-22-37)34(30-19-15-28(2)16-20-30)26-36(40)32-11-7-4-8-12-32/h3-20,33-34H,21-26H2,1-2H3/p+2/t33-,34-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.728 g/mol  logS: -7.93236  SlogP: 4.60624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1015  Sterimol/B1: 2.01737  Sterimol/B2: 3.93817  Sterimol/B3: 3.94482
  Sterimol/B4: 16.154  Sterimol/L: 20.1781 
 
 Surface and Volume Properties
  Accessible surface: 916.86  Positive charged surface: 577.064  Negative charged surface: 339.797  Volume: 565.625
  Hydrophobic surface: 872.011  Hydrophilic surface: 44.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02416810
NCID-ZINC04933895