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CHEMDIV-ZINC06785776

 MMsINC code: MMs01023459
Type: Ionized
Formula: C23H32ClN4O+
SMILES:   Clc1cc(N2CC[NH+](CC2)CCCNC(=O)Nc2cc(ccc2C)C)c(cc1)C
InChI:   InChI=1/C23H31ClN4O/c1-17-5-6-18(2)21(15-17)26-23(29)25-9-4-10-27-11-13-28(14-12-27)22-16-20(24)8-7-19(22)3/h5-8,15-16H,4,9-14H2,1-3H3,(H2,25,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.989 g/mol  logS: -4.9032  SlogP: 3.18196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447129  Sterimol/B1: 2.20212  Sterimol/B2: 3.42618  Sterimol/B3: 5.27314
  Sterimol/B4: 8.75326  Sterimol/L: 21.3769 
 
 Surface and Volume Properties
  Accessible surface: 754.773  Positive charged surface: 499.318  Negative charged surface: 255.455  Volume: 426.625
  Hydrophobic surface: 666.962  Hydrophilic surface: 87.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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MMs01023458
CHEMDIV-ZINC06785776