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PUBCHEM-ZINC03736476

 MMsINC code: MMs03063963
Type: Neutral
Formula: C18H17ClN2O
SMILES:   Clc1cc(C2NCCc3c2[nH]c2c3cccc2)c(OC)cc1
InChI:   InChI=1/C18H17ClN2O/c1-22-16-7-6-11(19)10-14(16)17-18-13(8-9-20-17)12-4-2-3-5-15(12)21-18/h2-7,10,17,20-21H,8-9H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.8 g/mol  logS: -4.30464  SlogP: 4.16047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179123  Sterimol/B1: 2.38273  Sterimol/B2: 2.58638  Sterimol/B3: 7.10331
  Sterimol/B4: 7.96289  Sterimol/L: 13.4776 
 
 Surface and Volume Properties
  Accessible surface: 531.988  Positive charged surface: 323.862  Negative charged surface: 202.988  Volume: 294.25
  Hydrophobic surface: 505.202  Hydrophilic surface: 26.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03063964
PUBCHEM-ZINC03736476