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PUBCHEM-ZINC05999635

 MMsINC code: MMs03483608
Type: Neutral
Formula: C20H17Cl2N3O2
SMILES:   Clc1cccc(Cl)c1N1C(=O)C2C(N3N(CCC3)C2c2ccccc2)C1=O
InChI:   InChI=1/C20H17Cl2N3O2/c21-13-8-4-9-14(22)17(13)25-19(26)15-16(12-6-2-1-3-7-12)23-10-5-11-24(23)18(15)20(25)27/h1-4,6-9,15-16,18H,5,10-11H2/t15-,16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.467 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: 0.155796  Sterimol/B1: 2.20364  Sterimol/B2: 3.45587  Sterimol/B3: 4.87307
  Sterimol/B4: 7.85945  Sterimol/L: 15.403 
 
 Surface and Volume Properties
  Accessible surface: 572.753  Positive charged surface: 284.306  Negative charged surface: 288.447  Volume: 349.25
  Hydrophobic surface: 511.796  Hydrophilic surface: 60.957
 
 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.