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PUBCHEM-ZINC06036550

 MMsINC code: MMs03506424
Type: Ionized
Formula: C21H28NO+
SMILES:   OC(C(C[NH+]1CCCCC1)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H27NO/c1-18(17-22-15-9-4-10-16-22)21(23,19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-3,5-8,11-14,18,23H,4,9-10,15-17H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.461 g/mol  logS: -3.95499  SlogP: 2.9389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165402  Sterimol/B1: 2.15022  Sterimol/B2: 3.47764  Sterimol/B3: 4.80269
  Sterimol/B4: 8.94197  Sterimol/L: 14.7706 
 
 Surface and Volume Properties
  Accessible surface: 584.603  Positive charged surface: 405.378  Negative charged surface: 179.225  Volume: 344.125
  Hydrophobic surface: 536.724  Hydrophilic surface: 47.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03506423
PUBCHEM-ZINC06036550