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PUBCHEM-ZINC02045651

 MMsINC code: MMs02864730
Type: Neutral
Formula: C15H24N2O
SMILES:   O=C(C(CCN(C)C)c1ncccc1)C(C)(C)C
InChI:   InChI=1/C15H24N2O/c1-15(2,3)14(18)12(9-11-17(4)5)13-8-6-7-10-16-13/h6-8,10,12H,9,11H2,1-5H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.37 g/mol  logS: -1.23293  SlogP: 2.7321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193766  Sterimol/B1: 2.30438  Sterimol/B2: 2.4032  Sterimol/B3: 4.93825
  Sterimol/B4: 7.98134  Sterimol/L: 13.0248 
 
 Surface and Volume Properties
  Accessible surface: 497.727  Positive charged surface: 386.101  Negative charged surface: 111.625  Volume: 274
  Hydrophobic surface: 430.129  Hydrophilic surface: 67.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02864731
PUBCHEM-ZINC02045651