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PUBCHEM-ZINC00405887

 MMsINC code: MMs02677082
Type: Neutral
Formula: C15H18N2O2
SMILES:   OCC(NC(=O)Nc1c2c(ccc1)cccc2)CC
InChI:   InChI=1/C15H18N2O2/c1-2-12(10-18)16-15(19)17-14-9-5-7-11-6-3-4-8-13(11)14/h3-9,12,18H,2,10H2,1H3,(H2,16,17,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.63251  SlogP: 2.7322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865047  Sterimol/B1: 2.54362  Sterimol/B2: 3.9779  Sterimol/B3: 5.62048
  Sterimol/B4: 5.79436  Sterimol/L: 14.3539 
 
 Surface and Volume Properties
  Accessible surface: 495.673  Positive charged surface: 326.04  Negative charged surface: 159.742  Volume: 258.125
  Hydrophobic surface: 393.865  Hydrophilic surface: 101.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.