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PUBCHEM-ZINC06882698

 MMsINC code: MMs03886646
Type: Neutral
Formula: C18H21ClN2O
SMILES:   Clc1ccc(cc1)COc1cc(ccc1)CN1CCNCC1
InChI:   InChI=1/C18H21ClN2O/c19-17-6-4-15(5-7-17)14-22-18-3-1-2-16(12-18)13-21-10-8-20-9-11-21/h1-7,12,20H,8-11,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.832 g/mol  logS: -3.72468  SlogP: 3.857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790554  Sterimol/B1: 2.41385  Sterimol/B2: 3.31894  Sterimol/B3: 4.3756
  Sterimol/B4: 7.44473  Sterimol/L: 17.7656 
 
 Surface and Volume Properties
  Accessible surface: 593.794  Positive charged surface: 383.452  Negative charged surface: 210.342  Volume: 312.75
  Hydrophobic surface: 544.308  Hydrophilic surface: 49.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03886647
PUBCHEM-ZINC06882698