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CHEMBRIDGE-ZINC00290914

 MMsINC code: MMs00602104
Type: Neutral
Formula: C18H23N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)C1CC1(C)C1CC1)(C)C
InChI:   InChI=1/C18H23N3O2/c1-17(2)7-13-11(14(22)8-17)9-19-16(20-13)21-15(23)12-6-18(12,3)10-4-5-10/h9-10,12H,4-8H2,1-3H3,(H,19,20,21,23)/t12-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=55.2478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.401 g/mol  logS: -5.1151  SlogP: 3.00637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609646  Sterimol/B1: 2.93812  Sterimol/B2: 3.08159  Sterimol/B3: 4.52078
  Sterimol/B4: 5.55667  Sterimol/L: 16.5569 
 
 Surface and Volume Properties
  Accessible surface: 571.679  Positive charged surface: 397.846  Negative charged surface: 173.832  Volume: 314.25
  Hydrophobic surface: 386.63  Hydrophilic surface: 185.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.