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NCID-ZINC05963915

 MMsINC code: MMs02514009
Type: Neutral
Formula: C14H22N2O3
SMILES:   O=C1NC(=O)N(C=C1)CC1CCC(CO)(C)C1(C)C
InChI:   InChI=1/C14H22N2O3/c1-13(2)10(4-6-14(13,3)9-17)8-16-7-5-11(18)15-12(16)19/h5,7,10,17H,4,6,8-9H2,1-3H3,(H,15,18,19)/t10-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -2.24354  SlogP: 1.4867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159325  Sterimol/B1: 1.969  Sterimol/B2: 3.70465  Sterimol/B3: 4.35355
  Sterimol/B4: 5.55351  Sterimol/L: 13.6595 
 
 Surface and Volume Properties
  Accessible surface: 461.055  Positive charged surface: 304.135  Negative charged surface: 156.92  Volume: 258.5
  Hydrophobic surface: 261.417  Hydrophilic surface: 199.638
 
 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.