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FDA-ZINC01530761

 MMsINC code: MMs01725546
Type: Neutral
Formula: C23H30NO3+
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(OCC[N+](C(C)C)(C(C)C)C)=O
InChI:   InChI=1/C23H30NO3/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22/h6-13,16-17,22H,14-15H2,1-5H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=317.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.497 g/mol  logS: -5.09584  SlogP: 4.7308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993964  Sterimol/B1: 2.33375  Sterimol/B2: 5.16716  Sterimol/B3: 6.08306
  Sterimol/B4: 6.6789  Sterimol/L: 16.0467 
 
 Surface and Volume Properties
  Accessible surface: 592.539  Positive charged surface: 378.502  Negative charged surface: 214.037  Volume: 368.5
  Hydrophobic surface: 498.278  Hydrophilic surface: 94.261
 
 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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Ions/Tautomers related molecules: no related molecules available.