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ENAMINE-ZINC05072037

 MMsINC code: MMs01583205
Type: Neutral
Formula: C17H22N4O
SMILES:   O=C(Nc1[nH]nc(c1)C)NC(C)(C)c1cc(ccc1)C(C)=C
InChI:   InChI=1/C17H22N4O/c1-11(2)13-7-6-8-14(10-13)17(4,5)19-16(22)18-15-9-12(3)20-21-15/h6-10H,1H2,2-5H3,(H3,18,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.39 g/mol  logS: -4.33829  SlogP: 4.11952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551248  Sterimol/B1: 3.61362  Sterimol/B2: 3.62132  Sterimol/B3: 4.7717
  Sterimol/B4: 4.86158  Sterimol/L: 16.9649 
 
 Surface and Volume Properties
  Accessible surface: 580.171  Positive charged surface: 363.074  Negative charged surface: 217.097  Volume: 306.25
  Hydrophobic surface: 419.05  Hydrophilic surface: 161.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.