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PUBCHEM-ZINC02953740

 MMsINC code: MMs02966023
Type: Neutral
Formula: C14H22N2O2
SMILES:   O=C1N(C(CC1)C(=O)NCC=C)C1CCCCC1
InChI:   InChI=1/C14H22N2O2/c1-2-10-15-14(18)12-8-9-13(17)16(12)11-6-4-3-5-7-11/h2,11-12H,1,3-10H2,(H,15,18)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -2.02959  SlogP: 1.6123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964058  Sterimol/B1: 2.44215  Sterimol/B2: 2.90628  Sterimol/B3: 3.65571
  Sterimol/B4: 7.35862  Sterimol/L: 14.7402 
 
 Surface and Volume Properties
  Accessible surface: 499.02  Positive charged surface: 355.507  Negative charged surface: 143.513  Volume: 257.5
  Hydrophobic surface: 383.142  Hydrophilic surface: 115.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.