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PUBCHEM-ZINC03738022

 MMsINC code: MMs03065059
Type: Neutral
Formula: C20H20Cl2N2O
SMILES:   Clc1cc(C2NCCc3c2[nH]c2c3cc(Cl)cc2)c(OCC)c(c1)C
InChI:   InChI=1/C20H20Cl2N2O/c1-3-25-20-11(2)8-13(22)10-16(20)18-19-14(6-7-23-18)15-9-12(21)4-5-17(15)24-19/h4-5,8-10,18,23-24H,3,6-7H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.299 g/mol  logS: -5.52661  SlogP: 5.51239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129769  Sterimol/B1: 2.48618  Sterimol/B2: 2.54621  Sterimol/B3: 5.43817
  Sterimol/B4: 8.79195  Sterimol/L: 16.1369 
 
 Surface and Volume Properties
  Accessible surface: 607.885  Positive charged surface: 325.802  Negative charged surface: 277.076  Volume: 345.125
  Hydrophobic surface: 546.031  Hydrophilic surface: 61.854
 
 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


MMs03065060
PUBCHEM-ZINC03738022