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PUBCHEM-ZINC01998819

 MMsINC code: MMs02841312
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.01 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: 0.0923114  Sterimol/B1: 2.58703  Sterimol/B2: 3.66863  Sterimol/B3: 4.42335
  Sterimol/B4: 5.16017  Sterimol/L: 14.8522 
 
 Surface and Volume Properties
  Accessible surface: 489.943  Positive charged surface: 398.819  Negative charged surface: 91.1239  Volume: 252.625
  Hydrophobic surface: 422.478  Hydrophilic surface: 67.465
 
 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


MMs02841313
PUBCHEM-ZINC01998819