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PUBCHEM-ZINC03621407

 MMsINC code: MMs03024400
Type: Neutral
Formula: C15H21N
SMILES:   N1(CCC(CC1)C1Cc2c(C1)cccc2)C
InChI:   InChI=1/C15H21N/c1-16-8-6-12(7-9-16)15-10-13-4-2-3-5-14(13)11-15/h2-5,12,15H,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -3.14706  SlogP: 2.74314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152136  Sterimol/B1: 2.54074  Sterimol/B2: 3.86839  Sterimol/B3: 4.00521
  Sterimol/B4: 4.87538  Sterimol/L: 13.3109 
 
 Surface and Volume Properties
  Accessible surface: 449.375  Positive charged surface: 347.136  Negative charged surface: 102.239  Volume: 239.875
  Hydrophobic surface: 446.182  Hydrophilic surface: 3.193
 
 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


MMs03024401
PUBCHEM-ZINC03621407