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PUBCHEM-ZINC03737801

 MMsINC code: MMs03064883
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(C)c1cc(ccc1C1NCCc2c1[nH]c1c2cc(OCC)cc1)C(C)C
InChI:   InChI=1/C23H28N2O2/c1-5-27-16-7-9-20-19(13-16)17-10-11-24-22(23(17)25-20)18-8-6-15(14(2)3)12-21(18)26-4/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)=90.6665 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: 0.121795  Sterimol/B1: 3.07413  Sterimol/B2: 3.31271  Sterimol/B3: 6.8094
  Sterimol/B4: 7.8837  Sterimol/L: 18.9059 
 
 Surface and Volume Properties
  Accessible surface: 668.516  Positive charged surface: 487.061  Negative charged surface: 175.477  Volume: 376.375
  Hydrophobic surface: 571.986  Hydrophilic surface: 96.53
 
 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


MMs03064884
PUBCHEM-ZINC03737801