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ANALYTICONDISCOVERY-ZINC04260104

 MMsINC code: MMs00034242
Type: Neutral
Formula: C14H23N3O2
SMILES:   O=C1N2C(CNCC2)C(=O)NC1CC1CCCCC1
InChI:   InChI=1/C14H23N3O2/c18-13-12-9-15-6-7-17(12)14(19)11(16-13)8-10-4-2-1-3-5-10/h10-12,15H,1-9H2,(H,16,18)/t11-,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.357 g/mol  logS: -2.89735  SlogP: 0.2556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105994  Sterimol/B1: 3.12282  Sterimol/B2: 3.61615  Sterimol/B3: 4.60542
  Sterimol/B4: 4.63715  Sterimol/L: 14.5735 
 
 Surface and Volume Properties
  Accessible surface: 479.828  Positive charged surface: 370.169  Negative charged surface: 109.659  Volume: 258.75
  Hydrophobic surface: 357.149  Hydrophilic surface: 122.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.