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IBS-ZINC06764303

 MMsINC code: MMs01971653
Type: Ionized
Formula: C23H27ClN2O3+2
SMILES:   Clc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OCC[NH+]1CC[NH+](CC1)C)cc2
InChI:   InChI=1/C23H25ClN2O3/c1-16-22(17-3-5-18(24)6-4-17)23(27)20-8-7-19(15-21(20)29-16)28-14-13-26-11-9-25(2)10-12-26/h3-8,15H,9-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.933 g/mol  logS: -5.24595  SlogP: 1.1383  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0481555  Sterimol/B1: 2.36134  Sterimol/B2: 2.5964  Sterimol/B3: 5.14895
  Sterimol/B4: 6.95761  Sterimol/L: 21.8849 
 
 Surface and Volume Properties
  Accessible surface: 724.514  Positive charged surface: 499.759  Negative charged surface: 224.756  Volume: 404.5
  Hydrophobic surface: 627.548  Hydrophilic surface: 96.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs01971652
IBS-ZINC06764303