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PUBCHEM-ZINC03738969

 MMsINC code: MMs03065605
Type: Neutral
Formula: C20H21ClN2O2
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cccc(OC)c1OCC
InChI:   InChI=1/C20H21ClN2O2/c1-3-25-20-14(5-4-6-17(20)24-2)18-19-13(9-10-22-18)15-11-12(21)7-8-16(15)23-19/h4-8,11,18,22-23H,3,9-10H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.853 g/mol  logS: -4.68223  SlogP: 4.55917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283602  Sterimol/B1: 2.28659  Sterimol/B2: 5.13694  Sterimol/B3: 5.98583
  Sterimol/B4: 8.7259  Sterimol/L: 16.0268 
 
 Surface and Volume Properties
  Accessible surface: 612.203  Positive charged surface: 384.49  Negative charged surface: 220.637  Volume: 338.75
  Hydrophobic surface: 557.046  Hydrophilic surface: 55.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03065606
PUBCHEM-ZINC03738969