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PUBCHEM-ZINC06045559

 MMsINC code: MMs03512089
Type: Neutral
Formula: C16H18N2
SMILES:   n1ccc(cc1)C1NCCC1Cc1ccccc1
InChI:   InChI=1/C16H18N2/c1-2-4-13(5-3-1)12-15-8-11-18-16(15)14-6-9-17-10-7-14/h1-7,9-10,15-16,18H,8,11-12H2/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -2.12355  SlogP: 3.07037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209691  Sterimol/B1: 3.75647  Sterimol/B2: 3.93491  Sterimol/B3: 4.09578
  Sterimol/B4: 6.16702  Sterimol/L: 12.5271 
 
 Surface and Volume Properties
  Accessible surface: 467.004  Positive charged surface: 331.395  Negative charged surface: 135.609  Volume: 253
  Hydrophobic surface: 430.069  Hydrophilic surface: 36.935
 
 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


MMs03512090
PUBCHEM-ZINC06045559