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NIH-ZINC06577516

 MMsINC code: MMs02541828
Type: Neutral
Formula: C25H25ClN4O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)c2n(c-3c(c2)C(=O)N(c2c-3cccc2)C)C)c(cc
1)C
InChI:   InChI=1/C25H25ClN4O2/c1-16-8-9-17(26)14-21(16)29-10-12-30(13-11-29)25(32)22-15-19-23(27(22)2)18-6-4-5-7-20(18)28(3)24(19)31/h4-9,14-15H,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.954 g/mol  logS: -5.2942  SlogP: 4.56552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848727  Sterimol/B1: 2.73138  Sterimol/B2: 3.98693  Sterimol/B3: 6.38449
  Sterimol/B4: 7.70573  Sterimol/L: 18.8879 
 
 Surface and Volume Properties
  Accessible surface: 692.089  Positive charged surface: 426.964  Negative charged surface: 265.125  Volume: 418.25
  Hydrophobic surface: 604.556  Hydrophilic surface: 87.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.