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IBS-ZINC04729438

 MMsINC code: MMs01889994
Type: Ionized
Formula: C21H28NO2+
SMILES:   O(C)c1ccc(cc1)C(O)C(C[NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C21H27NO2/c1-24-19-12-10-18(11-13-19)21(23)20(17-8-4-2-5-9-17)16-22-14-6-3-7-15-22/h2,4-5,8-13,20-21,23H,3,6-7,14-16H2,1H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.46 g/mol  logS: -3.53786  SlogP: 2.6767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158139  Sterimol/B1: 3.27948  Sterimol/B2: 4.60373  Sterimol/B3: 4.86113
  Sterimol/B4: 6.26821  Sterimol/L: 15.5831 
 
 Surface and Volume Properties
  Accessible surface: 602.079  Positive charged surface: 448.604  Negative charged surface: 153.475  Volume: 349.75
  Hydrophobic surface: 549.915  Hydrophilic surface: 52.164
 
 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:


MMs01889993
IBS-ZINC04729438