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PUBCHEM-ZINC04695064

 MMsINC code: MMs03158346
Type: Neutral
Formula: C18H23N
SMILES:   N(Cc1c2c(ccc1)cccc2)(C)C1CCCCC1
InChI:   InChI=1/C18H23N/c1-19(17-11-3-2-4-12-17)14-16-10-7-9-15-8-5-6-13-18(15)16/h5-10,13,17H,2-4,11-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.389 g/mol  logS: -4.60535  SlogP: 4.8707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954095  Sterimol/B1: 2.36422  Sterimol/B2: 2.42644  Sterimol/B3: 4.18622
  Sterimol/B4: 7.21054  Sterimol/L: 13.8819 
 
 Surface and Volume Properties
  Accessible surface: 497.836  Positive charged surface: 342.43  Negative charged surface: 146.239  Volume: 278.25
  Hydrophobic surface: 492.68  Hydrophilic surface: 5.156
 
 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


MMs03158347
PUBCHEM-ZINC04695064