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PUBCHEM-ZINC03690150

 MMsINC code: MMs03043449
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C)c1ccc(OC)cc1-c1[nH]c2c(cc(OC)cc2C)c1CCCCN
InChI:   InChI=1/C22H28N2O3/c1-14-11-16(26-3)13-18-17(7-5-6-10-23)22(24-21(14)18)19-12-15(25-2)8-9-20(19)27-4/h8-9,11-13,24H,5-7,10,23H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -4.5115  SlogP: 4.45049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188539  Sterimol/B1: 2.1505  Sterimol/B2: 3.58405  Sterimol/B3: 7.00816
  Sterimol/B4: 10.9383  Sterimol/L: 16.6154 
 
 Surface and Volume Properties
  Accessible surface: 683.458  Positive charged surface: 544.214  Negative charged surface: 134.934  Volume: 376.75
  Hydrophobic surface: 579.511  Hydrophilic surface: 103.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs03043450
PUBCHEM-ZINC03690150