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PUBCHEM-ZINC06859219

 MMsINC code: MMs03878726
Type: Neutral
Formula: C17H24N2O2
SMILES:   OC1CC2(CCC1(C)C2(C)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C17H24N2O2/c1-15(2)16(3)6-7-17(15,9-13(16)20)14(21)19-11-12-5-4-8-18-10-12/h4-5,8,10,13,20H,6-7,9,11H2,1-3H3,(H,19,21)/t13-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.11467  SlogP: 2.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134826  Sterimol/B1: 2.20151  Sterimol/B2: 2.99972  Sterimol/B3: 5.48998
  Sterimol/B4: 6.0811  Sterimol/L: 15.2564 
 
 Surface and Volume Properties
  Accessible surface: 522.006  Positive charged surface: 379.038  Negative charged surface: 142.968  Volume: 293.25
  Hydrophobic surface: 391.146  Hydrophilic surface: 130.86
 
 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.