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PUBCHEM-ZINC03737745

 MMsINC code: MMs03064835
Type: Neutral
Formula: C21H23ClN2O
SMILES:   Clc1cc2c3c([nH]c2cc1)C(NCC3)c1cc(C)c(cc1OCC)C
InChI:   InChI=1/C21H23ClN2O/c1-4-25-19-10-13(3)12(2)9-17(19)20-21-15(7-8-23-20)16-11-14(22)5-6-18(16)24-21/h5-6,9-11,20,23-24H,4,7-8H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.881 g/mol  logS: -5.57969  SlogP: 5.16741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252696  Sterimol/B1: 2.43788  Sterimol/B2: 2.78102  Sterimol/B3: 6.22101
  Sterimol/B4: 9.17992  Sterimol/L: 15.6612 
 
 Surface and Volume Properties
  Accessible surface: 612.754  Positive charged surface: 377.609  Negative charged surface: 229.717  Volume: 346.875
  Hydrophobic surface: 564.353  Hydrophilic surface: 48.401
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064836
PUBCHEM-ZINC03737745