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OTAVA-ZINC01773011

 MMsINC code: MMs02561798
Type: Neutral
Formula: C24H20Cl2N4O
SMILES:   Clc1cc(Cl)ccc1-c1nc(Nc2ccc(N3CCOCC3)cc2)c2c(n1)cccc2
InChI:   InChI=1/C24H20Cl2N4O/c25-16-5-10-19(21(26)15-16)23-28-22-4-2-1-3-20(22)24(29-23)27-17-6-8-18(9-7-17)30-11-13-31-14-12-30/h1-10,15H,11-14H2,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.357 g/mol  logS: -8.43913  SlogP: 6.1838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486411  Sterimol/B1: 2.49951  Sterimol/B2: 3.48208  Sterimol/B3: 3.63054
  Sterimol/B4: 11.7973  Sterimol/L: 17.0354 
 
 Surface and Volume Properties
  Accessible surface: 668.785  Positive charged surface: 389.791  Negative charged surface: 268.746  Volume: 401.5
  Hydrophobic surface: 603.945  Hydrophilic surface: 64.84
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.