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IBS-ZINC01825115

 MMsINC code: MMs01777566
Type: Ionized
Formula: C23H34NO+
SMILES:   O(C(C)C)c1ccc(cc1)C(C(C)C)CC[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C23H33NO/c1-17(2)23(21-11-13-22(14-12-21)25-18(3)4)15-16-24-19(5)20-9-7-6-8-10-20/h6-14,17-19,23-24H,15-16H2,1-5H3/p+1/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.531 g/mol  logS: -5.7098  SlogP: 5.0236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925761  Sterimol/B1: 3.01419  Sterimol/B2: 4.05353  Sterimol/B3: 4.22106
  Sterimol/B4: 9.7502  Sterimol/L: 18.5608 
 
 Surface and Volume Properties
  Accessible surface: 700.643  Positive charged surface: 485.056  Negative charged surface: 215.587  Volume: 390.625
  Hydrophobic surface: 586.712  Hydrophilic surface: 113.931
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01777565
IBS-ZINC01825115