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COMGENEX-ZINC04379828

 MMsINC code: MMs01135293
Type: Neutral
Formula: C15H24N2O3
SMILES:   o1cc(cc1)C(=O)N(CCC(=O)NCCC(C)C)CC
InChI:   InChI=1/C15H24N2O3/c1-4-17(15(19)13-7-10-20-11-13)9-6-14(18)16-8-5-12(2)3/h7,10-12H,4-6,8-9H2,1-3H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.368 g/mol  logS: -2.96479  SlogP: 2.2941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428259  Sterimol/B1: 2.24473  Sterimol/B2: 2.98403  Sterimol/B3: 3.89357
  Sterimol/B4: 6.97311  Sterimol/L: 18.626 
 
 Surface and Volume Properties
  Accessible surface: 560.98  Positive charged surface: 360.64  Negative charged surface: 200.34  Volume: 288.375
  Hydrophobic surface: 408.446  Hydrophilic surface: 152.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.