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CHEMBRIDGE-ZINC04872642

 MMsINC code: MMs00808100
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8612 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: 0.0836833  Sterimol/B1: 2.79609  Sterimol/B2: 3.34219  Sterimol/B3: 4.34825
  Sterimol/B4: 9.1848  Sterimol/L: 18.485 
 
 Surface and Volume Properties
  Accessible surface: 661.688  Positive charged surface: 354.207  Negative charged surface: 307.481  Volume: 361.25
  Hydrophobic surface: 631.607  Hydrophilic surface: 30.081
 
 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


MMs00808101
CHEMBRIDGE-ZINC04872642