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PUBCHEM-ZINC03737901

 MMsINC code: MMs03064971
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(OC)cc1C(C)C
InChI:   InChI=1/C23H28N2O2/c1-5-27-16-7-9-21-20(13-16)18-10-11-24-22(23(18)25-21)17-8-6-15(26-4)12-19(17)14(2)3/h6-9,12-14,22,24-25H,5,10-11H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.4523  SlogP: 5.02917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657488  Sterimol/B1: 3.60225  Sterimol/B2: 4.43196  Sterimol/B3: 5.7934
  Sterimol/B4: 6.43162  Sterimol/L: 18.0307 
 
 Surface and Volume Properties
  Accessible surface: 660.971  Positive charged surface: 487.073  Negative charged surface: 168.483  Volume: 373
  Hydrophobic surface: 550.902  Hydrophilic surface: 110.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03064972
PUBCHEM-ZINC03737901