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NCID-ZINC01641285

 MMsINC code: MMs02283267
Type: Ionized
Formula: C16H26NO+
SMILES:   O(CC[NH+](C)C)C1(CCCCC1)c1ccccc1
InChI:   InChI=1/C16H25NO/c1-17(2)13-14-18-16(11-7-4-8-12-16)15-9-5-3-6-10-15/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.39 g/mol  logS: -2.84572  SlogP: 2.3186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275028  Sterimol/B1: 3.71165  Sterimol/B2: 3.97455  Sterimol/B3: 5.91285
  Sterimol/B4: 6.23248  Sterimol/L: 11.2658 
 
 Surface and Volume Properties
  Accessible surface: 494.032  Positive charged surface: 402.329  Negative charged surface: 91.7022  Volume: 281.5
  Hydrophobic surface: 448.369  Hydrophilic surface: 45.663
 
 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:


MMs02283266
NCID-ZINC01641285