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ENAMINE-ZINC06940135

 MMsINC code: MMs01714736
Type: Neutral
Formula: C13H20N2O2
SMILES:   OCC(NCC(=O)Nc1ccccc1C)CC
InChI:   InChI=1/C13H20N2O2/c1-3-11(9-16)14-8-13(17)15-12-7-5-4-6-10(12)2/h4-7,11,14,16H,3,8-9H2,1-2H3,(H,15,17)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.84082  SlogP: 1.29402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601449  Sterimol/B1: 2.52322  Sterimol/B2: 2.74227  Sterimol/B3: 4.79634
  Sterimol/B4: 5.90098  Sterimol/L: 14.4481 
 
 Surface and Volume Properties
  Accessible surface: 499.55  Positive charged surface: 346.16  Negative charged surface: 153.39  Volume: 246.25
  Hydrophobic surface: 389.241  Hydrophilic surface: 110.309
 
 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


MMs01714737
ENAMINE-ZINC06940135