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IBS-ZINC02326036

 MMsINC code: MMs01832993
Type: Neutral
Formula: C24H25N5O
SMILES:   O=C(Nc1ccc(NC=2n3nc(C)c(c3N=C(C)C=2CC)-c2ccccc2)cc1)C
InChI:   InChI=1/C24H25N5O/c1-5-21-15(2)25-24-22(18-9-7-6-8-10-18)16(3)28-29(24)23(21)27-20-13-11-19(12-14-20)26-17(4)30/h6-14,27H,5H2,1-4H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=148.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -6.33755  SlogP: 5.61362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120837  Sterimol/B1: 2.4412  Sterimol/B2: 2.66158  Sterimol/B3: 5.34973
  Sterimol/B4: 9.51323  Sterimol/L: 17.4267 
 
 Surface and Volume Properties
  Accessible surface: 701.375  Positive charged surface: 430.701  Negative charged surface: 270.674  Volume: 401.25
  Hydrophobic surface: 593.883  Hydrophilic surface: 107.492
 
 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.