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CHEMBRIDGE-ZINC04914482

 MMsINC code: MMs00811195
Type: Ionized
Formula: C19H26NO+
SMILES:   O(CC[NH+]1CC(CC(C1)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H25NO/c1-15-11-16(2)14-20(13-15)9-10-21-19-8-7-17-5-3-4-6-18(17)12-19/h3-8,12,15-16H,9-11,13-14H2,1-2H3/p+1/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.423 g/mol  logS: -4.34433  SlogP: 2.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973687  Sterimol/B1: 2.56816  Sterimol/B2: 3.37852  Sterimol/B3: 5.52893
  Sterimol/B4: 6.19631  Sterimol/L: 16.048 
 
 Surface and Volume Properties
  Accessible surface: 554.861  Positive charged surface: 390.168  Negative charged surface: 153.754  Volume: 313.25
  Hydrophobic surface: 502.589  Hydrophilic surface: 52.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00811194
CHEMBRIDGE-ZINC04914482