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AURORAFEINCHEMIE-ZINC06780170

 MMsINC code: MMs00481878
Type: Neutral
Formula: C14H20N2O
SMILES:   O=C(N1CC(CC)C(N)CC1)c1ccccc1
InChI:   InChI=1/C14H20N2O/c1-2-11-10-16(9-8-13(11)15)14(17)12-6-4-3-5-7-12/h3-7,11,13H,2,8-10,15H2,1H3/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -2.38575  SlogP: 1.886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873786  Sterimol/B1: 2.21259  Sterimol/B2: 2.99356  Sterimol/B3: 3.63294
  Sterimol/B4: 6.28532  Sterimol/L: 14.0956 
 
 Surface and Volume Properties
  Accessible surface: 459.75  Positive charged surface: 307.659  Negative charged surface: 152.091  Volume: 244.125
  Hydrophobic surface: 362.627  Hydrophilic surface: 97.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00481879
AURORAFEINCHEMIE-ZINC06780170