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PUBCHEM-ZINC01852962

 MMsINC code: MMs02826792
Type: Neutral
Formula: C14H20N2O
SMILES:   O(C)c1cc2c([nH]cc2CC(N(C)C)C)cc1
InChI:   InChI=1/C14H20N2O/c1-10(16(2)3)7-11-9-15-14-6-5-12(17-4)8-13(11)14/h5-6,8-10,15H,7H2,1-4H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.98529  SlogP: 2.66907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102579  Sterimol/B1: 2.20704  Sterimol/B2: 2.81599  Sterimol/B3: 4.66374
  Sterimol/B4: 6.87307  Sterimol/L: 13.3315 
 
 Surface and Volume Properties
  Accessible surface: 470.095  Positive charged surface: 364.454  Negative charged surface: 101.452  Volume: 247.375
  Hydrophobic surface: 396.816  Hydrophilic surface: 73.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02826793
PUBCHEM-ZINC01852962