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PUBCHEM-ZINC05139697

 MMsINC code: MMs03211642
Type: Neutral
Formula: C18H18ClN3O
SMILES:   Clc1cc2nccc(Nc3cc(CNCC)c(O)cc3)c2cc1
InChI:   InChI=1/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.815 g/mol  logS: -4.03379  SlogP: 4.7133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318929  Sterimol/B1: 2.45443  Sterimol/B2: 3.30074  Sterimol/B3: 3.7055
  Sterimol/B4: 6.38322  Sterimol/L: 18.6758 
 
 Surface and Volume Properties
  Accessible surface: 588.329  Positive charged surface: 350.175  Negative charged surface: 232.78  Volume: 308.75
  Hydrophobic surface: 480.036  Hydrophilic surface: 108.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03211643
PUBCHEM-ZINC05139697