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PUBCHEM-ZINC02008517

 MMsINC code: MMs02847745
Type: Neutral
Formula: C18H19N
SMILES:   NCCc1c2c(CCc3c(cccc3)C2=C)ccc1
InChI:   InChI=1/C18H19N/c1-13-17-8-3-2-5-14(17)9-10-15-6-4-7-16(11-12-19)18(13)15/h2-8H,1,9-12,19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.357 g/mol  logS: -4.5178  SlogP: 3.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200408  Sterimol/B1: 2.097  Sterimol/B2: 4.44113  Sterimol/B3: 5.50316
  Sterimol/B4: 6.22518  Sterimol/L: 11.3893 
 
 Surface and Volume Properties
  Accessible surface: 477.706  Positive charged surface: 309.799  Negative charged surface: 167.907  Volume: 267.875
  Hydrophobic surface: 390.208  Hydrophilic surface: 87.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02847746
PUBCHEM-ZINC02008517