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CHEMBRIDGE-ZINC04989247

 MMsINC code: MMs00821381
Type: Ionized
Formula: C19H26NO+
SMILES:   O(C)c1ccc(cc1)CCC([NH2+]CCc1ccccc1)C
InChI:   InChI=1/C19H25NO/c1-16(20-15-14-17-6-4-3-5-7-17)8-9-18-10-12-19(21-2)13-11-18/h3-7,10-13,16,20H,8-9,14-15H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -3.57119  SlogP: 2.82234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532908  Sterimol/B1: 2.2859  Sterimol/B2: 3.1422  Sterimol/B3: 4.22243
  Sterimol/B4: 6.52527  Sterimol/L: 20.5982 
 
 Surface and Volume Properties
  Accessible surface: 614.466  Positive charged surface: 426.522  Negative charged surface: 187.944  Volume: 319.625
  Hydrophobic surface: 568.004  Hydrophilic surface: 46.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00821380
CHEMBRIDGE-ZINC04989247