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CHEMBRIDGE-ZINC02490670

 MMsINC code: MMs00710797
Type: Ionized
Formula: C25H36ClN2O+
SMILES:   Clc1ccc(N2CC[NH+](CC2)Cc2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)cc1
InChI:   InChI=1/C25H35ClN2O/c1-24(2,3)21-15-18(16-22(23(21)29)25(4,5)6)17-27-11-13-28(14-12-27)20-9-7-19(26)8-10-20/h7-10,15-16,29H,11-14,17H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.029 g/mol  logS: -6.88713  SlogP: 4.8121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838693  Sterimol/B1: 2.37163  Sterimol/B2: 3.77783  Sterimol/B3: 4.3728
  Sterimol/B4: 10.0925  Sterimol/L: 18.9529 
 
 Surface and Volume Properties
  Accessible surface: 731.347  Positive charged surface: 498.557  Negative charged surface: 232.79  Volume: 439.125
  Hydrophobic surface: 603.493  Hydrophilic surface: 127.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00710796
CHEMBRIDGE-ZINC02490670