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PUBCHEM-ZINC00321320

 MMsINC code: MMs02653401
Type: Neutral
Formula: C15H24N2O
SMILES:   O=C(N(Cc1n(ccc1)C)C1CC1)CC(C)(C)C
InChI:   InChI=1/C15H24N2O/c1-15(2,3)10-14(18)17(12-7-8-12)11-13-6-5-9-16(13)4/h5-6,9,12H,7-8,10-11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -2.22234  SlogP: 3.5779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168908  Sterimol/B1: 2.48325  Sterimol/B2: 4.7477  Sterimol/B3: 4.87496
  Sterimol/B4: 5.81028  Sterimol/L: 12.736 
 
 Surface and Volume Properties
  Accessible surface: 477.895  Positive charged surface: 332.247  Negative charged surface: 145.647  Volume: 271.375
  Hydrophobic surface: 353.814  Hydrophilic surface: 124.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.