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CHEMDIV-ZINC06803456

 MMsINC code: MMs01030610
Type: Neutral
Formula: C24H25N5O2
SMILES:   O=C1N(N=Cc2c1c(n(Cc1ccc(cc1)C)c2C)C)CC(=O)NCc1cccnc1
InChI:   InChI=1/C24H25N5O2/c1-16-6-8-19(9-7-16)14-28-17(2)21-13-27-29(24(31)23(21)18(28)3)15-22(30)26-12-20-5-4-10-25-11-20/h4-11,13H,12,14-15H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -3.67482  SlogP: 3.49556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810221  Sterimol/B1: 2.29569  Sterimol/B2: 2.58415  Sterimol/B3: 6.11568
  Sterimol/B4: 9.05196  Sterimol/L: 20.6318 
 
 Surface and Volume Properties
  Accessible surface: 725.642  Positive charged surface: 477.541  Negative charged surface: 248.1  Volume: 407.625
  Hydrophobic surface: 571.658  Hydrophilic surface: 153.984
 
 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.