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PUBCHEM-ZINC01764875

 MMsINC code: MMs02820237
Type: Neutral
Formula: C16H18N2
SMILES:   n1(c2c(c3c1cccc3)cccc2)CCN(C)C
InChI:   InChI=1/C16H18N2/c1-17(2)11-12-18-15-9-5-3-7-13(15)14-8-4-6-10-16(14)18/h3-10H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -3.31336  SlogP: 3.6225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733646  Sterimol/B1: 2.25636  Sterimol/B2: 4.13047  Sterimol/B3: 4.90054
  Sterimol/B4: 6.95312  Sterimol/L: 12.6824 
 
 Surface and Volume Properties
  Accessible surface: 478.797  Positive charged surface: 320.322  Negative charged surface: 147.348  Volume: 256.875
  Hydrophobic surface: 475.989  Hydrophilic surface: 2.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02820238
PUBCHEM-ZINC01764875