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PUBCHEM-ZINC06018826

 MMsINC code: MMs03494395
Type: Neutral
Formula: C19H22ClN3O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCCCN)c2cc1
InChI:   InChI=1/C19H22ClN3O/c1-24-14-6-8-17-16(12-14)19(22-10-4-2-3-9-21)15-7-5-13(20)11-18(15)23-17/h5-8,11-12H,2-4,9-10,21H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.858 g/mol  logS: -4.6979  SlogP: 4.5909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444061  Sterimol/B1: 2.46975  Sterimol/B2: 3.04364  Sterimol/B3: 3.17072
  Sterimol/B4: 13.2405  Sterimol/L: 15.913 
 
 Surface and Volume Properties
  Accessible surface: 623.708  Positive charged surface: 410.221  Negative charged surface: 203.962  Volume: 336
  Hydrophobic surface: 502.074  Hydrophilic surface: 121.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03494396
PUBCHEM-ZINC06018826