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PUBCHEM-ZINC06358639

 MMsINC code: MMs03685061
Type: Neutral
Formula: C19H25N5O2
SMILES:   O(Cc1ccccc1)c1nc(nc2n(cnc12)C(C)C)NC(CC)CO
InChI:   InChI=1/C19H25N5O2/c1-4-15(10-25)21-19-22-17-16(20-12-24(17)13(2)3)18(23-19)26-11-14-8-6-5-7-9-14/h5-9,12-13,15,25H,4,10-11H2,1-3H3,(H,21,22,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=49.1477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.442 g/mol  logS: -4.87455  SlogP: 3.5309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135854  Sterimol/B1: 2.04771  Sterimol/B2: 2.47519  Sterimol/B3: 6.47879
  Sterimol/B4: 10.1615  Sterimol/L: 16.3418 
 
 Surface and Volume Properties
  Accessible surface: 670.734  Positive charged surface: 469.07  Negative charged surface: 201.664  Volume: 353
  Hydrophobic surface: 485.724  Hydrophilic surface: 185.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.