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PUBCHEM-ZINC03687033

 MMsINC code: MMs03041795
Type: Ionized
Formula: C21H27N2O+
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2)CC)c1CCCC[NH3+]
InChI:   InChI=1/C21H26N2O/c1-3-15-10-11-20-19(13-15)18(9-4-5-12-22)21(23-20)16-7-6-8-17(14-16)24-2/h6-8,10-11,13-14,23H,3-5,9,12,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.46 g/mol  logS: -5.21502  SlogP: 3.97044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09261  Sterimol/B1: 4.05307  Sterimol/B2: 4.20997  Sterimol/B3: 5.85075
  Sterimol/B4: 6.85789  Sterimol/L: 16.7422 
 
 Surface and Volume Properties
  Accessible surface: 647.556  Positive charged surface: 487.959  Negative charged surface: 154.381  Volume: 350.125
  Hydrophobic surface: 515.286  Hydrophilic surface: 132.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03041794
PUBCHEM-ZINC03687033