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IBS-ZINC04664275

 MMsINC code: MMs01888106
Type: Neutral
Formula: C20H17Cl2N3O2
SMILES:   Clc1cc(N2C(=O)C3C(N4N(CCC4)C3c3ccc(Cl)cc3)C2=O)ccc1
InChI:   InChI=1/C20H17Cl2N3O2/c21-13-7-5-12(6-8-13)17-16-18(24-10-2-9-23(17)24)20(27)25(19(16)26)15-4-1-3-14(22)11-15/h1,3-8,11,16-18H,2,9-10H2/t16-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.281 g/mol  logS: -4.94336  SlogP: 3.6245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976005  Sterimol/B1: 3.5646  Sterimol/B2: 4.65153  Sterimol/B3: 4.83747
  Sterimol/B4: 6.92156  Sterimol/L: 14.8684 
 
 Surface and Volume Properties
  Accessible surface: 594.775  Positive charged surface: 282.99  Negative charged surface: 311.784  Volume: 342.5
  Hydrophobic surface: 526.845  Hydrophilic surface: 67.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.