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NCID-ZINC05062867

 MMsINC code: MMs02434651
Type: Ionized
Formula: C27H33ClN2O+2
SMILES:   Clc1ccccc1C(OCC[NH+]1CC[NH+](CC1)Cc1ccccc1C)c1ccccc1
InChI:   InChI=1/C27H31ClN2O/c1-22-9-5-6-12-24(22)21-30-17-15-29(16-18-30)19-20-31-27(23-10-3-2-4-11-23)25-13-7-8-14-26(25)28/h2-14,27H,15-21H2,1H3/p+2/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.027 g/mol  logS: -6.14093  SlogP: 3.09992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149076  Sterimol/B1: 4.44933  Sterimol/B2: 4.91963  Sterimol/B3: 5.23789
  Sterimol/B4: 7.06001  Sterimol/L: 18.6998 
 
 Surface and Volume Properties
  Accessible surface: 722.842  Positive charged surface: 471.187  Negative charged surface: 251.655  Volume: 457.5
  Hydrophobic surface: 692.823  Hydrophilic surface: 30.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02434650
NCID-ZINC05062867