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CHEMDIV-ZINC05153047

 MMsINC code: MMs00993501
Type: Ionized
Formula: C22H30NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(C(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H29NO2/c1-18(2)22(24,20-11-7-4-8-12-20)21(19-9-5-3-6-10-19)17-23-13-15-25-16-14-23/h3-12,18,21,24H,13-17H2,1-2H3/p+1/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.487 g/mol  logS: -3.75556  SlogP: 2.5406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224653  Sterimol/B1: 2.66017  Sterimol/B2: 3.29243  Sterimol/B3: 5.19594
  Sterimol/B4: 9.3815  Sterimol/L: 14.4907 
 
 Surface and Volume Properties
  Accessible surface: 587.802  Positive charged surface: 427.142  Negative charged surface: 160.66  Volume: 368
  Hydrophobic surface: 516.325  Hydrophilic surface: 71.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00993500
CHEMDIV-ZINC05153047