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PUBCHEM-ZINC04214171

 MMsINC code: MMs03101916
Type: Ionized
Formula: C23H27N2O3+
SMILES:   O1CC[NH+](CC1)CCn1c2c(cccc2)c(C(=O)c2ccc(OC)cc2)c1C
InChI:   InChI=1/C23H26N2O3/c1-17-22(23(26)18-7-9-19(27-2)10-8-18)20-5-3-4-6-21(20)25(17)12-11-24-13-15-28-16-14-24/h3-10H,11-16H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -4.17035  SlogP: 2.37082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112354  Sterimol/B1: 2.1073  Sterimol/B2: 3.34196  Sterimol/B3: 5.47486
  Sterimol/B4: 8.39085  Sterimol/L: 18.5225 
 
 Surface and Volume Properties
  Accessible surface: 661.12  Positive charged surface: 477.177  Negative charged surface: 181.077  Volume: 385.625
  Hydrophobic surface: 585.354  Hydrophilic surface: 75.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03101915
PUBCHEM-ZINC04214171