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ENAMINE-ZINC03450088

 MMsINC code: MMs01449876
Type: Neutral
Formula: C21H23Cl2N3O2
SMILES:   Clc1cc(NC(=O)C(N2CCN(CC2)c2ccc(cc2)C(=O)C)C)cc(Cl)c1
InChI:   InChI=1/C21H23Cl2N3O2/c1-14(21(28)24-19-12-17(22)11-18(23)13-19)25-7-9-26(10-8-25)20-5-3-16(4-6-20)15(2)27/h3-6,11-14H,7-10H2,1-2H3,(H,24,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.34 g/mol  logS: -5.46351  SlogP: 4.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376576  Sterimol/B1: 2.2443  Sterimol/B2: 2.31858  Sterimol/B3: 5.45575
  Sterimol/B4: 8.25629  Sterimol/L: 20.7566 
 
 Surface and Volume Properties
  Accessible surface: 680.581  Positive charged surface: 356.24  Negative charged surface: 324.34  Volume: 381.25
  Hydrophobic surface: 576.56  Hydrophilic surface: 104.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01449877
ENAMINE-ZINC03450088