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PUBCHEM-ZINC03738217

 MMsINC code: MMs03065195
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(CC(C)C)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C23H28N2O3/c1-14(2)13-28-20-8-5-15(11-21(20)27-4)22-23-17(9-10-24-22)18-12-16(26-3)6-7-19(18)25-23/h5-8,11-12,14,22,24-25H,9-10,13H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -4.40186  SlogP: 4.55047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144768  Sterimol/B1: 3.2273  Sterimol/B2: 4.58534  Sterimol/B3: 5.65322
  Sterimol/B4: 8.04987  Sterimol/L: 18.6944 
 
 Surface and Volume Properties
  Accessible surface: 689.115  Positive charged surface: 531.036  Negative charged surface: 152.669  Volume: 385.375
  Hydrophobic surface: 593.381  Hydrophilic surface: 95.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03065196
PUBCHEM-ZINC03738217