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FDA-ZINC00001931

 MMsINC code: MMs01724920
Type: Ionized
Formula: C17H22NO+
SMILES:   O(CC[NH+](C)C)c1ccccc1Cc1ccccc1
InChI:   InChI=1/C17H21NO/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -3.11169  SlogP: 1.80067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164921  Sterimol/B1: 2.4466  Sterimol/B2: 4.35871  Sterimol/B3: 5.25285
  Sterimol/B4: 6.59647  Sterimol/L: 13.319 
 
 Surface and Volume Properties
  Accessible surface: 525.782  Positive charged surface: 379.912  Negative charged surface: 145.87  Volume: 284.75
  Hydrophobic surface: 479.678  Hydrophilic surface: 46.104
 
 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:


MMs01724919
FDA-ZINC00001931