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PUBCHEM-ZINC01998818

 MMsINC code: MMs02841310
Type: Neutral
Formula: C14H20N2O2
SMILES:   O(C(=O)NC)c1cc2c(cc1)C(N(C)C)CCC2
InChI:   InChI=1/C14H20N2O2/c1-15-14(17)18-11-7-8-12-10(9-11)5-4-6-13(12)16(2)3/h7-9,13H,4-6H2,1-3H3,(H,15,17)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.34457  SlogP: 2.43927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839426  Sterimol/B1: 2.61457  Sterimol/B2: 3.63583  Sterimol/B3: 4.25679
  Sterimol/B4: 5.46834  Sterimol/L: 14.796 
 
 Surface and Volume Properties
  Accessible surface: 484.708  Positive charged surface: 396.571  Negative charged surface: 88.1368  Volume: 252.125
  Hydrophobic surface: 418.675  Hydrophilic surface: 66.033
 
 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


MMs02841311
PUBCHEM-ZINC01998818