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COMGENEX-ZINC04367338

 MMsINC code: MMs01132712
Type: Neutral
Formula: C25H24N4O2
SMILES:   O(C)c1ccc(-n2nc(cc2C(=O)NCc2ncccc2)-c2cc(C)c(cc2)C)cc1
InChI:   InChI=1/C25H24N4O2/c1-17-7-8-19(14-18(17)2)23-15-24(25(30)27-16-20-6-4-5-13-26-20)29(28-23)21-9-11-22(31-3)12-10-21/h4-15H,16H2,1-3H3,(H,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -5.89392  SlogP: 4.75614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043377  Sterimol/B1: 3.438  Sterimol/B2: 3.69695  Sterimol/B3: 4.41121
  Sterimol/B4: 13.1571  Sterimol/L: 16.3099 
 
 Surface and Volume Properties
  Accessible surface: 736.271  Positive charged surface: 473.349  Negative charged surface: 262.922  Volume: 406
  Hydrophobic surface: 661.681  Hydrophilic surface: 74.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.