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ENAMINE-ZINC06509942

 MMsINC code: MMs01666377
Type: Neutral
Formula: C18H24N4O4
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1N(C(=O)c1cc(ccc1)C)CCOC
InChI:   InChI=1/C18H24N4O4/c1-4-8-22-15(19)14(16(23)20-18(22)25)21(9-10-26-3)17(24)13-7-5-6-12(2)11-13/h5-7,11H,4,8-10,19H2,1-3H3,(H,20,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.414 g/mol  logS: -3.39875  SlogP: 1.17322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.462162  Sterimol/B1: 2.44816  Sterimol/B2: 3.88387  Sterimol/B3: 7.51644
  Sterimol/B4: 8.18838  Sterimol/L: 13.064 
 
 Surface and Volume Properties
  Accessible surface: 587.756  Positive charged surface: 410.13  Negative charged surface: 177.626  Volume: 340.75
  Hydrophobic surface: 428.735  Hydrophilic surface: 159.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.