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CHEMDIV-ZINC00426632

 MMsINC code: MMs00851716
Type: Neutral
Formula: C17H21N3O2
SMILES:   o1nc(c2CC(CCc12)C(C)(C)C)C(=O)Nc1cccnc1
InChI:   InChI=1/C17H21N3O2/c1-17(2,3)11-6-7-14-13(9-11)15(20-22-14)16(21)19-12-5-4-8-18-10-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,19,21)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -4.04569  SlogP: 3.47284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512437  Sterimol/B1: 2.89857  Sterimol/B2: 3.75159  Sterimol/B3: 3.90248
  Sterimol/B4: 6.14224  Sterimol/L: 15.7988 
 
 Surface and Volume Properties
  Accessible surface: 532.04  Positive charged surface: 363.228  Negative charged surface: 168.812  Volume: 292
  Hydrophobic surface: 396.735  Hydrophilic surface: 135.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.