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PUBCHEM-ZINC06269615

 MMsINC code: MMs03650331
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6063 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: 0.0742307  Sterimol/B1: 2.41748  Sterimol/B2: 3.48396  Sterimol/B3: 3.99234
  Sterimol/B4: 6.52692  Sterimol/L: 13.9033 
 
 Surface and Volume Properties
  Accessible surface: 474.889  Positive charged surface: 318.455  Negative charged surface: 156.434  Volume: 255.875
  Hydrophobic surface: 453.241  Hydrophilic surface: 21.648
 
 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


MMs03650332
PUBCHEM-ZINC06269615