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PUBCHEM-ZINC06035986

 MMsINC code: MMs03505728
Type: Neutral
Formula: C15H20N2O
SMILES:   O=C(C(NC(C)(C)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H20N2O/c1-10(17-15(2,3)4)14(18)12-9-16-13-8-6-5-7-11(12)13/h5-10,16-17H,1-4H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -3.05547  SlogP: 3.1272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110558  Sterimol/B1: 2.43881  Sterimol/B2: 2.48895  Sterimol/B3: 5.49943
  Sterimol/B4: 5.71703  Sterimol/L: 14.5041 
 
 Surface and Volume Properties
  Accessible surface: 475.736  Positive charged surface: 287.192  Negative charged surface: 183.748  Volume: 257.375
  Hydrophobic surface: 334.296  Hydrophilic surface: 141.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03505729
PUBCHEM-ZINC06035986