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PUBCHEM-ZINC03741680

 MMsINC code: MMs03067057
Type: Ionized
Formula: C23H31N2O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1[nH]c2c(cc(cc2C)C)c1CCCC[NH3+]
InChI:   InChI=1/C23H30N2O3/c1-14-10-15(2)21-18(11-14)17(8-6-7-9-24)22(25-21)16-12-19(26-3)23(28-5)20(13-16)27-4/h10-13,25H,6-9,24H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.512 g/mol  logS: -4.96103  SlogP: 4.04211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238143  Sterimol/B1: 5.19  Sterimol/B2: 5.51331  Sterimol/B3: 6.38883
  Sterimol/B4: 9.27475  Sterimol/L: 16.9057 
 
 Surface and Volume Properties
  Accessible surface: 726.253  Positive charged surface: 596.164  Negative charged surface: 125.614  Volume: 401.75
  Hydrophobic surface: 612.105  Hydrophilic surface: 114.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03067056
PUBCHEM-ZINC03741680