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PUBCHEM-ZINC02006649

 MMsINC code: MMs02846636
Type: Neutral
Formula: C18H21ClN2O
SMILES:   Clc1cc2n(c3cc(OC)ccc3c2cc1)CCCN(C)C
InChI:   InChI=1/C18H21ClN2O/c1-20(2)9-4-10-21-17-11-13(19)5-7-15(17)16-8-6-14(22-3)12-18(16)21/h5-8,11-12H,4,9-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.832 g/mol  logS: -4.2998  SlogP: 4.6746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622816  Sterimol/B1: 2.35403  Sterimol/B2: 4.6165  Sterimol/B3: 5.93914
  Sterimol/B4: 7.95281  Sterimol/L: 14.0938 
 
 Surface and Volume Properties
  Accessible surface: 580.034  Positive charged surface: 387.036  Negative charged surface: 182.361  Volume: 316.5
  Hydrophobic surface: 567.041  Hydrophilic surface: 12.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02846637
PUBCHEM-ZINC02006649