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CHEMBRIDGE-ZINC02811250

 MMsINC code: MMs00717156
Type: Ionized
Formula: C25H36ClN2O+
SMILES:   Clc1cc(N2CC[NH+](CC2)Cc2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)ccc1
InChI:   InChI=1/C25H35ClN2O/c1-24(2,3)21-14-18(15-22(23(21)29)25(4,5)6)17-27-10-12-28(13-11-27)20-9-7-8-19(26)16-20/h7-9,14-16,29H,10-13,17H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.585 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: 0.0811834  Sterimol/B1: 2.3576  Sterimol/B2: 3.7747  Sterimol/B3: 4.3095
  Sterimol/B4: 10.0959  Sterimol/L: 18.39 
 
 Surface and Volume Properties
  Accessible surface: 731.91  Positive charged surface: 496.2  Negative charged surface: 235.709  Volume: 441.125
  Hydrophobic surface: 602.117  Hydrophilic surface: 129.793
 
 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:


MMs00717155
CHEMBRIDGE-ZINC02811250