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PUBCHEM-ZINC03732559

 MMsINC code: MMs03061604
Type: Neutral
Formula: C18H21N
SMILES:   N1CCC(Cc2ccccc2)C1Cc1ccccc1
InChI:   InChI=1/C18H21N/c1-3-7-15(8-4-1)13-17-11-12-19-18(17)14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.373 g/mol  logS: -3.44316  SlogP: 3.44984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759404  Sterimol/B1: 2.79575  Sterimol/B2: 3.30203  Sterimol/B3: 4.05499
  Sterimol/B4: 5.79457  Sterimol/L: 16.2375 
 
 Surface and Volume Properties
  Accessible surface: 507.702  Positive charged surface: 322.456  Negative charged surface: 185.246  Volume: 275.625
  Hydrophobic surface: 494.179  Hydrophilic surface: 13.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs03061605
PUBCHEM-ZINC03732559