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PUBCHEM-ZINC05450644

 MMsINC code: MMs03273171
Type: Neutral
Formula: C20H18ClN3O2
SMILES:   Clc1cc(N2C(=O)C3C(N4N(CCC4)C3c3ccccc3)C2=O)ccc1
InChI:   InChI=1/C20H18ClN3O2/c21-14-8-4-9-15(12-14)24-19(25)16-17(13-6-2-1-3-7-13)22-10-5-11-23(22)18(16)20(24)26/h1-4,6-9,12,16-18H,5,10-11H2/t16-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.836 g/mol  logS: -4.20907  SlogP: 2.9711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163809  Sterimol/B1: 2.44856  Sterimol/B2: 4.45509  Sterimol/B3: 5.09323
  Sterimol/B4: 7.76171  Sterimol/L: 15.4063 
 
 Surface and Volume Properties
  Accessible surface: 577.943  Positive charged surface: 308.5  Negative charged surface: 269.444  Volume: 334.5
  Hydrophobic surface: 509.872  Hydrophilic surface: 68.071
 
 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.