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PUBCHEM-ZINC05434499

 MMsINC code: MMs03268986
Type: Ionized
Formula: C21H34N+
SMILES:   [NH+]1(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/p+1/t18-,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.51 g/mol  logS: -5.51811  SlogP: 4.4985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173071  Sterimol/B1: 3.56489  Sterimol/B2: 3.91175  Sterimol/B3: 5.48583
  Sterimol/B4: 6.15041  Sterimol/L: 14.4378 
 
 Surface and Volume Properties
  Accessible surface: 565.515  Positive charged surface: 428.811  Negative charged surface: 136.704  Volume: 348.375
  Hydrophobic surface: 509.689  Hydrophilic surface: 55.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03268985
PUBCHEM-ZINC05434499