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AURORAFEINCHEMIE-ZINC03838999

 MMsINC code: MMs00456632
Type: Neutral
Formula: C14H23N3O3
SMILES:   O=C1N2C(C(NC(=O)CC(C)(C)C)CC2)C(=O)NC1C
InChI:   InChI=1/C14H23N3O3/c1-8-13(20)17-6-5-9(11(17)12(19)15-8)16-10(18)7-14(2,3)4/h8-9,11H,5-7H2,1-4H3,(H,15,19)(H,16,18)/t8-,9+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=100.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.356 g/mol  logS: -2.58371  SlogP: 0.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839577  Sterimol/B1: 2.31024  Sterimol/B2: 2.51313  Sterimol/B3: 4.54512
  Sterimol/B4: 5.78533  Sterimol/L: 15.0259 
 
 Surface and Volume Properties
  Accessible surface: 520.038  Positive charged surface: 367.507  Negative charged surface: 152.531  Volume: 274.625
  Hydrophobic surface: 321.211  Hydrophilic surface: 198.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.