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CHEMBRIDGE-ZINC04989795

 MMsINC code: MMs00822084
Type: Ionized
Formula: C16H20NO+
SMILES:   O(CC[NH+]1CCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H19NO/c1-2-6-15-13-16(8-7-14(15)5-1)18-12-11-17-9-3-4-10-17/h1-2,5-8,13H,3-4,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.342 g/mol  logS: -3.73902  SlogP: 1.8973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364929  Sterimol/B1: 3.00841  Sterimol/B2: 3.60922  Sterimol/B3: 3.61262
  Sterimol/B4: 4.7892  Sterimol/L: 16.0813 
 
 Surface and Volume Properties
  Accessible surface: 501.763  Positive charged surface: 352.407  Negative charged surface: 138.786  Volume: 261.25
  Hydrophobic surface: 473.907  Hydrophilic surface: 27.856
 
 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:


MMs00822083
CHEMBRIDGE-ZINC04989795