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CHEMBRIDGE-ZINC01070054

 MMsINC code: MMs00657962
Type: Neutral
Formula: C20H23Cl2N3O2
SMILES:   Clc1cc(NC(=O)c2cc(Cl)c(OCC)cc2)ccc1N1CCN(CC1)C
InChI:   InChI=1/C20H23Cl2N3O2/c1-3-27-19-7-4-14(12-17(19)22)20(26)23-15-5-6-18(16(21)13-15)25-10-8-24(2)9-11-25/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.329 g/mol  logS: -5.17518  SlogP: 4.3962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201289  Sterimol/B1: 3.40894  Sterimol/B2: 3.69684  Sterimol/B3: 4.30987
  Sterimol/B4: 5.17556  Sterimol/L: 22.5006 
 
 Surface and Volume Properties
  Accessible surface: 680.276  Positive charged surface: 428.903  Negative charged surface: 251.372  Volume: 372.5
  Hydrophobic surface: 604.175  Hydrophilic surface: 76.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00657963
CHEMBRIDGE-ZINC01070054