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COMGENEX-ZINC00327712

 MMsINC code: MMs01123571
Type: Neutral
Formula: C15H22N2O3
SMILES:   o1cc(cc1)C(=O)N1CC(CCC1)C(=O)NC(CC)C
InChI:   InChI=1/C15H22N2O3/c1-3-11(2)16-14(18)12-5-4-7-17(9-12)15(19)13-6-8-20-10-13/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,16,18)/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -2.36129  SlogP: 2.0465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07942  Sterimol/B1: 2.38282  Sterimol/B2: 2.49  Sterimol/B3: 4.9413
  Sterimol/B4: 6.5903  Sterimol/L: 15.7381 
 
 Surface and Volume Properties
  Accessible surface: 526.345  Positive charged surface: 328.272  Negative charged surface: 198.073  Volume: 278.875
  Hydrophobic surface: 405.91  Hydrophilic surface: 120.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.