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CHEMBRIDGE-ZINC04872645

 MMsINC code: MMs00808104
Type: Neutral
Formula: C22H24ClNO
SMILES:   Clc1ccc(cc1)C(NCCC(c1ccc(cc1)C)c1occc1)C
InChI:   InChI=1/C22H24ClNO/c1-16-5-7-19(8-6-16)21(22-4-3-15-25-22)13-14-24-17(2)18-9-11-20(23)12-10-18/h3-12,15,17,21,24H,13-14H2,1-2H3/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.893 g/mol  logS: -6.08597  SlogP: 6.20972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115182  Sterimol/B1: 2.65453  Sterimol/B2: 3.96999  Sterimol/B3: 4.9774
  Sterimol/B4: 8.70756  Sterimol/L: 18.6376 
 
 Surface and Volume Properties
  Accessible surface: 664.263  Positive charged surface: 359.099  Negative charged surface: 305.164  Volume: 361.25
  Hydrophobic surface: 633.081  Hydrophilic surface: 31.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00808105
CHEMBRIDGE-ZINC04872645