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ENAMINE-ZINC03394377

 MMsINC code: MMs01415808
Type: Neutral
Formula: C13H20N4O2
SMILES:   O=C1N(C)C(=O)N(CC(C)C)C(\N=C/2\NCCC\2)=C1
InChI:   InChI=1/C13H20N4O2/c1-9(2)8-17-11(15-10-5-4-6-14-10)7-12(18)16(3)13(17)19/h7,9H,4-6,8H2,1-3H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.88415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.329 g/mol  logS: -1.78645  SlogP: 1.1597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143766  Sterimol/B1: 2.15334  Sterimol/B2: 2.73669  Sterimol/B3: 4.11832
  Sterimol/B4: 9.13837  Sterimol/L: 12.338 
 
 Surface and Volume Properties
  Accessible surface: 489.041  Positive charged surface: 373.264  Negative charged surface: 115.777  Volume: 257.5
  Hydrophobic surface: 335.767  Hydrophilic surface: 153.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.