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ENAMINE-ZINC00055624

MMsINC code: MMs01222645

Type: Neutral
Formula: C16H20N4O
SMILES:   O=C(N\N=C\c1ccc(cc1)C)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C16H20N4O/c1-11-4-6-14(7-5-11)10-17-20-16(21)9-8-15-12(2)18-19-13(15)3/h4-7,10H,8-9H2,1-3H3,(H,18,19)(H,20,21)/b17-10+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.8814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.363 g/mol  logS: -3.01828  SlogP: 2.41783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487099  Sterimol/B1: 2.94273  Sterimol/B2: 4.57616  Sterimol/B3: 4.75846
  Sterimol/B4: 4.87909  Sterimol/L: 18.6946 
 
 Surface and Volume Properties
  Accessible surface: 580.251  Positive charged surface: 368.391  Negative charged surface: 211.86  Volume: 290.625
  Hydrophobic surface: 434.047  Hydrophilic surface: 146.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.