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MAYBRIDGE-ZINC02163086

 MMsINC code: MMs02159431
Type: Neutral
Formula: C25H24N4O2
SMILES:   o1c(nnc1-c1ccc(cc1)C(C)(C)C)-c1ccccc1NC(=O)Nc1ccccc1
InChI:   InChI=1/C25H24N4O2/c1-25(2,3)18-15-13-17(14-16-18)22-28-29-23(31-22)20-11-7-8-12-21(20)27-24(30)26-19-9-5-4-6-10-19/h4-16H,1-3H3,(H2,26,27,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -9.92432  SlogP: 6.3451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252973  Sterimol/B1: 2.32863  Sterimol/B2: 3.96193  Sterimol/B3: 5.03668
  Sterimol/B4: 8.60085  Sterimol/L: 21.1288 
 
 Surface and Volume Properties
  Accessible surface: 717.38  Positive charged surface: 422.735  Negative charged surface: 294.646  Volume: 403.625
  Hydrophobic surface: 564.912  Hydrophilic surface: 152.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.