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PUBCHEM-ZINC04350548

 MMsINC code: MMs03115933
Type: Neutral
Formula: C20H21ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCCc1ccc(O)cc1)CCC3
InChI:   InChI=1/C20H21ClN2O/c21-14-6-9-18-17(12-14)16-2-1-3-19(20(16)23-18)22-11-10-13-4-7-15(24)8-5-13/h4-9,12,19,22-24H,1-3,10-11H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.854 g/mol  logS: -4.35732  SlogP: 4.83204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324858  Sterimol/B1: 2.85302  Sterimol/B2: 3.56388  Sterimol/B3: 3.86579
  Sterimol/B4: 6.86786  Sterimol/L: 20.0472 
 
 Surface and Volume Properties
  Accessible surface: 613.273  Positive charged surface: 362.856  Negative charged surface: 245.111  Volume: 329.625
  Hydrophobic surface: 525.003  Hydrophilic surface: 88.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03115934
PUBCHEM-ZINC04350548