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IBS-ZINC04992029

 MMsINC code: MMs01910486
Type: Ionized
Formula: C22H30NO+
SMILES:   OC1(CC([NH+](C)C(C1C)c1ccccc1)c1ccccc1)CCC
InChI:   InChI=1/C22H29NO/c1-4-15-22(24)16-20(18-11-7-5-8-12-18)23(3)21(17(22)2)19-13-9-6-10-14-19/h5-14,17,20-21,24H,4,15-16H2,1-3H3/p+1/t17-,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.488 g/mol  logS: -4.59565  SlogP: 3.7457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229964  Sterimol/B1: 1.97932  Sterimol/B2: 3.99521  Sterimol/B3: 4.12403
  Sterimol/B4: 10.2904  Sterimol/L: 14.1412 
 
 Surface and Volume Properties
  Accessible surface: 594.72  Positive charged surface: 410.949  Negative charged surface: 183.771  Volume: 359.625
  Hydrophobic surface: 515.894  Hydrophilic surface: 78.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs01910485
IBS-ZINC04992029