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CHEMBLOCK-ZINC04624188

 MMsINC code: MMs00564300
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C(N)c1ccc(cc1)-c1nnc(Nc2ccc(cc2)C(C)(C)C)c2c1cccc2
InChI:   InChI=1/C25H24N4O/c1-25(2,3)18-12-14-19(15-13-18)27-24-21-7-5-4-6-20(21)22(28-29-24)16-8-10-17(11-9-16)23(26)30/h4-15H,1-3H3,(H2,26,30)(H,27,29)

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Potential Energy
Epot(MMFF94)=157.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -8.5959  SlogP: 5.4368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300017  Sterimol/B1: 2.58951  Sterimol/B2: 3.08869  Sterimol/B3: 4.15614
  Sterimol/B4: 9.59707  Sterimol/L: 19.4072 
 
 Surface and Volume Properties
  Accessible surface: 685.419  Positive charged surface: 386.179  Negative charged surface: 285.657  Volume: 391.375
  Hydrophobic surface: 485.295  Hydrophilic surface: 200.124
 
 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.