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CHEMBRIDGE-ZINC02825262

 MMsINC code: MMs00720858
Type: Ionized
Formula: C21H30NO+
SMILES:   O(CCC[NH2+]CCc1ccccc1)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C21H29NO/c1-17(2)20-11-10-18(3)16-21(20)23-15-7-13-22-14-12-19-8-5-4-6-9-19/h4-6,8-11,16-17,22H,7,12-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.477 g/mol  logS: -4.87378  SlogP: 3.69339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376606  Sterimol/B1: 1.969  Sterimol/B2: 3.64441  Sterimol/B3: 3.65463
  Sterimol/B4: 9.0104  Sterimol/L: 19.8949 
 
 Surface and Volume Properties
  Accessible surface: 672.615  Positive charged surface: 479.27  Negative charged surface: 193.345  Volume: 357.125
  Hydrophobic surface: 600.597  Hydrophilic surface: 72.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00720857
CHEMBRIDGE-ZINC02825262