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PUBCHEM-ZINC06269611

 MMsINC code: MMs03650326
Type: Neutral
Formula: C16H18N2
SMILES:   n1ccccc1C1NCCC1Cc1ccccc1
InChI:   InChI=1/C16H18N2/c1-2-6-13(7-3-1)12-14-9-11-18-16(14)15-8-4-5-10-17-15/h1-8,10,14,16,18H,9,11-12H2/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -2.27647  SlogP: 3.07037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135587  Sterimol/B1: 3.32731  Sterimol/B2: 3.60827  Sterimol/B3: 4.04462
  Sterimol/B4: 6.69533  Sterimol/L: 13.5046 
 
 Surface and Volume Properties
  Accessible surface: 482.381  Positive charged surface: 328.837  Negative charged surface: 153.544  Volume: 255.5
  Hydrophobic surface: 450.995  Hydrophilic surface: 31.386
 
 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


MMs03650327
PUBCHEM-ZINC06269611