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CHEMBRIDGE-ZINC02844378

 MMsINC code: MMs00725189
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(CC[NH2+]C1CCCC1)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C17H25NO2/c1-3-6-14-13-16(19-2)9-10-17(14)20-12-11-18-15-7-4-5-8-15/h3,9-10,13,15,18H,1,4-8,11-12H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -3.34227  SlogP: 2.30847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914054  Sterimol/B1: 2.47981  Sterimol/B2: 3.14267  Sterimol/B3: 4.52343
  Sterimol/B4: 7.77259  Sterimol/L: 16.6399 
 
 Surface and Volume Properties
  Accessible surface: 572.648  Positive charged surface: 440.3  Negative charged surface: 132.348  Volume: 303.75
  Hydrophobic surface: 503.944  Hydrophilic surface: 68.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00725188
CHEMBRIDGE-ZINC02844378