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ENAMINE-ZINC06936993

 MMsINC code: MMs01713687
Type: Neutral
Formula: C19H32N4O2
SMILES:   O=C(Nc1cc(NC(=O)NCCC(C)C)ccc1C)NCCC(C)C
InChI:   InChI=1/C19H32N4O2/c1-13(2)8-10-20-18(24)22-16-7-6-15(5)17(12-16)23-19(25)21-11-9-14(3)4/h6-7,12-14H,8-11H2,1-5H3,(H2,20,22,24)(H2,21,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -4.75081  SlogP: 4.33022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283922  Sterimol/B1: 2.17066  Sterimol/B2: 2.96734  Sterimol/B3: 3.73877
  Sterimol/B4: 10.3019  Sterimol/L: 21.0359 
 
 Surface and Volume Properties
  Accessible surface: 700.528  Positive charged surface: 513.352  Negative charged surface: 187.176  Volume: 366.25
  Hydrophobic surface: 499.371  Hydrophilic surface: 201.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.