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CHEMDIV-ZINC04793515

 MMsINC code: MMs00956889
Type: Ionized
Formula: C32H35N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NC1CC[NH+](CC1)Cc1ccccc1)c1c2c(n(
c1)C)cccc2
InChI:   InChI=1/C32H34N4O2/c1-34-21-27(24-12-8-9-15-28(24)34)30-29(25-13-6-7-14-26(25)32(38)35(30)2)31(37)33-23-16-18-36(19-17-23)20-22-10-4-3-5-11-22/h3-15,21,23,29-30H,16-20H2,1-2H3,(H,33,37)/p+1/t29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.658 g/mol  logS: -5.80161  SlogP: 4.1736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103337  Sterimol/B1: 2.23858  Sterimol/B2: 3.05504  Sterimol/B3: 6.20625
  Sterimol/B4: 11.8584  Sterimol/L: 19.5163 
 
 Surface and Volume Properties
  Accessible surface: 838.515  Positive charged surface: 570.156  Negative charged surface: 266.086  Volume: 514.75
  Hydrophobic surface: 765.817  Hydrophilic surface: 72.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00956888
CHEMDIV-ZINC04793515