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PUBCHEM-ZINC05434499

 MMsINC code: MMs03268985
Type: Neutral
Formula: C21H33N
SMILES:   N1(CCCCC1)C1(CCC(CC1)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C21H33N/c1-20(2,3)18-12-14-21(15-13-18,19-10-6-4-7-11-19)22-16-8-5-9-17-22/h4,6-7,10-11,18H,5,8-9,12-17H2,1-3H3/t18-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.502 g/mol  logS: -5.5425  SlogP: 5.9156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185294  Sterimol/B1: 3.59575  Sterimol/B2: 4.02768  Sterimol/B3: 5.21374
  Sterimol/B4: 5.99508  Sterimol/L: 14.132 
 
 Surface and Volume Properties
  Accessible surface: 546.284  Positive charged surface: 399.571  Negative charged surface: 146.714  Volume: 335.25
  Hydrophobic surface: 497.85  Hydrophilic surface: 48.434
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03268986
PUBCHEM-ZINC05434499