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PUBCHEM-ZINC05821321

 MMsINC code: MMs03400368
Type: Ionized
Formula: C19H26NO+
SMILES:   O(C(c1ccccc1)c1ccccc1)CC[NH2+]CCCC
InChI:   InChI=1/C19H25NO/c1-2-3-14-20-15-16-21-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20H,2-3,14-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -4.05573  SlogP: 3.2516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121486  Sterimol/B1: 3.76057  Sterimol/B2: 4.66775  Sterimol/B3: 5.23877
  Sterimol/B4: 5.89067  Sterimol/L: 16.4217 
 
 Surface and Volume Properties
  Accessible surface: 602.912  Positive charged surface: 424.235  Negative charged surface: 178.677  Volume: 322.5
  Hydrophobic surface: 556.511  Hydrophilic surface: 46.401
 
 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:


MMs03400367
PUBCHEM-ZINC05821321