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IBS-ZINC02408812

 MMsINC code: MMs01854490
Type: Neutral
Formula: C24H32N4
SMILES:   n12nc(C)c(c1N=C(C=C2N1CC(CC(C1)C)C)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C24H32N4/c1-16-12-17(2)15-27(14-16)21-13-20(24(4,5)6)25-23-22(18(3)26-28(21)23)19-10-8-7-9-11-19/h7-11,13,16-17H,12,14-15H2,1-6H3/t16-,17+

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Potential Energy
Epot(MMFF94)=141.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.548 g/mol  logS: -5.66602  SlogP: 5.76702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762701  Sterimol/B1: 2.10309  Sterimol/B2: 3.3495  Sterimol/B3: 4.01541
  Sterimol/B4: 10.567  Sterimol/L: 16.9709 
 
 Surface and Volume Properties
  Accessible surface: 682.944  Positive charged surface: 476.364  Negative charged surface: 206.58  Volume: 399.5
  Hydrophobic surface: 574.934  Hydrophilic surface: 108.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.