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PUBCHEM-ZINC00278301

 MMsINC code: MMs02649396
Type: Neutral
Formula: C14H20N2O
SMILES:   O=CN1CCN(CC1)CCCc1ccccc1
InChI:   InChI=1/C14H20N2O/c17-13-16-11-9-15(10-12-16)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.63127  SlogP: 1.39317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695623  Sterimol/B1: 2.93392  Sterimol/B2: 3.23682  Sterimol/B3: 4.01365
  Sterimol/B4: 4.74447  Sterimol/L: 15.6362 
 
 Surface and Volume Properties
  Accessible surface: 489.575  Positive charged surface: 360.274  Negative charged surface: 129.301  Volume: 247.375
  Hydrophobic surface: 428.2  Hydrophilic surface: 61.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02649397
PUBCHEM-ZINC00278301