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ENAMINE-ZINC03345816

 MMsINC code: MMs01386231
Type: Neutral
Formula: C16H25N3O3
SMILES:   O=C1N(CC(=O)N2CC(CC(C2)C)C)C(=O)NC12CCCC2
InChI:   InChI=1/C16H25N3O3/c1-11-7-12(2)9-18(8-11)13(20)10-19-14(21)16(17-15(19)22)5-3-4-6-16/h11-12H,3-10H2,1-2H3,(H,17,22)/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -2.21468  SlogP: 1.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911074  Sterimol/B1: 2.23076  Sterimol/B2: 2.25106  Sterimol/B3: 5.42215
  Sterimol/B4: 6.31535  Sterimol/L: 14.9279 
 
 Surface and Volume Properties
  Accessible surface: 546.797  Positive charged surface: 395.247  Negative charged surface: 151.551  Volume: 301
  Hydrophobic surface: 394.071  Hydrophilic surface: 152.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.