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CHEMDIV-ZINC02947921

 MMsINC code: MMs00896607
Type: Neutral
Formula: C19H22N4O3
SMILES:   O1CCCC1CNC(=O)C(N1N2C(=NC(=O)C=C2C)c2c1cccc2)C
InChI:   InChI=1/C19H22N4O3/c1-12-10-17(24)21-18-15-7-3-4-8-16(15)23(22(12)18)13(2)19(25)20-11-14-6-5-9-26-14/h3-4,7-8,10,13-14H,5-6,9,11H2,1-2H3,(H,20,25)/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=129.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -3.7807  SlogP: 1.5979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920322  Sterimol/B1: 2.64531  Sterimol/B2: 3.96089  Sterimol/B3: 4.10523
  Sterimol/B4: 9.12986  Sterimol/L: 16.3279 
 
 Surface and Volume Properties
  Accessible surface: 602.305  Positive charged surface: 387.819  Negative charged surface: 214.486  Volume: 336
  Hydrophobic surface: 470.995  Hydrophilic surface: 131.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.