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ENAMINE-ZINC06552494

 MMsINC code: MMs01672288
Type: Neutral
Formula: C12H18N2O2
SMILES:   OCCNC(C(=O)Nc1ccc(cc1)C)C
InChI:   InChI=1/C12H18N2O2/c1-9-3-5-11(6-4-9)14-12(16)10(2)13-7-8-15/h3-6,10,13,15H,7-8H2,1-2H3,(H,14,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.9525  SlogP: 0.90392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516853  Sterimol/B1: 2.57234  Sterimol/B2: 3.05468  Sterimol/B3: 3.71606
  Sterimol/B4: 4.92081  Sterimol/L: 15.5146 
 
 Surface and Volume Properties
  Accessible surface: 487.678  Positive charged surface: 333.447  Negative charged surface: 154.231  Volume: 229.375
  Hydrophobic surface: 368.437  Hydrophilic surface: 119.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01672289
ENAMINE-ZINC06552494