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ENAMINE-ZINC03268131

 MMsINC code: MMs01340766
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C1NC(=NC(=C1)C)NNC/1=CCCC\C\1=C\c1ccccc1
InChI:   InChI=1/C18H20N4O/c1-13-11-17(23)20-18(19-13)22-21-16-10-6-5-9-15(16)12-14-7-3-2-4-8-14/h2-4,7-8,10-12,21H,5-6,9H2,1H3,(H2,19,20,22,23)/b15-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -3.79385  SlogP: 2.6216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144993  Sterimol/B1: 2.50519  Sterimol/B2: 4.96017  Sterimol/B3: 5.64381
  Sterimol/B4: 6.26733  Sterimol/L: 14.1284 
 
 Surface and Volume Properties
  Accessible surface: 542.451  Positive charged surface: 355.875  Negative charged surface: 186.576  Volume: 306
  Hydrophobic surface: 428.666  Hydrophilic surface: 113.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.