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PUBCHEM-ZINC03737777

 MMsINC code: MMs03064859
Type: Neutral
Formula: C21H23ClN2O
SMILES:   Clc1cc(C2NCCc3c2[nH]c2c3cc(cc2)C)c(OCC)cc1C
InChI:   InChI=1/C21H23ClN2O/c1-4-25-19-10-13(3)17(22)11-16(19)20-21-14(7-8-23-20)15-9-12(2)5-6-18(15)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)=70.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.881 g/mol  logS: -5.26624  SlogP: 5.16741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20621  Sterimol/B1: 2.40871  Sterimol/B2: 2.45585  Sterimol/B3: 7.09649
  Sterimol/B4: 8.81516  Sterimol/L: 15.4565 
 
 Surface and Volume Properties
  Accessible surface: 611.819  Positive charged surface: 387.649  Negative charged surface: 218.742  Volume: 344.625
  Hydrophobic surface: 563.419  Hydrophilic surface: 48.4
 
 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


MMs03064860
PUBCHEM-ZINC03737777