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CHEMBRIDGE-ZINC04997211

 MMsINC code: MMs00824319
Type: Ionized
Formula: C17H20NO+
SMILES:   O(CC[NH+](C)C)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C17H19NO/c1-18(2)11-12-19-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,17H,11-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.353 g/mol  logS: -3.92336  SlogP: 2.013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160447  Sterimol/B1: 3.70094  Sterimol/B2: 4.08535  Sterimol/B3: 4.91846
  Sterimol/B4: 6.57939  Sterimol/L: 12.5747 
 
 Surface and Volume Properties
  Accessible surface: 500  Positive charged surface: 352.693  Negative charged surface: 138.29  Volume: 274.75
  Hydrophobic surface: 448.381  Hydrophilic surface: 51.619
 
 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:


MMs00824318
CHEMBRIDGE-ZINC04997211