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PUBCHEM-ZINC03740622

 MMsINC code: MMs03066417
Type: Ionized
Formula: C23H31N2O2+
SMILES:   O(C)c1ccc(OC)cc1-c1[nH]c2c(cccc2C(C)C)c1CCCC[NH3+]
InChI:   InChI=1/C23H30N2O2/c1-15(2)17-9-7-10-19-18(8-5-6-13-24)23(25-22(17)19)20-14-16(26-3)11-12-21(20)27-4/h7,9-12,14-15,25H,5-6,8,13,24H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.513 g/mol  logS: -5.46717  SlogP: 4.54007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227545  Sterimol/B1: 3.0462  Sterimol/B2: 6.3283  Sterimol/B3: 6.39419
  Sterimol/B4: 8.15218  Sterimol/L: 15.0738 
 
 Surface and Volume Properties
  Accessible surface: 714.351  Positive charged surface: 568.655  Negative charged surface: 140.988  Volume: 394.5
  Hydrophobic surface: 572.423  Hydrophilic surface: 141.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03066416
PUBCHEM-ZINC03740622