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CHEMBRIDGE-ZINC02845379

 MMsINC code: MMs00725564
Type: Ionized
Formula: C19H26NO+
SMILES:   O(CCC[NH2+]C)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C19H25NO/c1-19(2,16-8-5-4-6-9-16)17-10-12-18(13-11-17)21-15-7-14-20-3/h4-6,8-13,20H,7,14-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -4.5264  SlogP: 2.9746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626305  Sterimol/B1: 2.5233  Sterimol/B2: 3.44358  Sterimol/B3: 4.57248
  Sterimol/B4: 7.44095  Sterimol/L: 17.7689 
 
 Surface and Volume Properties
  Accessible surface: 589.295  Positive charged surface: 440.166  Negative charged surface: 149.13  Volume: 319.375
  Hydrophobic surface: 496.451  Hydrophilic surface: 92.844
 
 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:


MMs00725563
CHEMBRIDGE-ZINC02845379