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COMGENEX-ZINC04803958

 MMsINC code: MMs01163044
Type: Neutral
Formula: C23H34N2O2
SMILES:   O(CC(O)CN(Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)C1CC1)C
InChI:   InChI=1/C23H34N2O2/c1-23(2,3)19-9-7-18(8-10-19)14-24-13-5-6-21(24)15-25(20-11-12-20)16-22(26)17-27-4/h5-10,13,20,22,26H,11-12,14-17H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.537 g/mol  logS: -4.02644  SlogP: 4.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643524  Sterimol/B1: 2.59087  Sterimol/B2: 5.06783  Sterimol/B3: 5.52086
  Sterimol/B4: 5.56366  Sterimol/L: 20.0098 
 
 Surface and Volume Properties
  Accessible surface: 685.951  Positive charged surface: 499.999  Negative charged surface: 185.951  Volume: 404.125
  Hydrophobic surface: 545.93  Hydrophilic surface: 140.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01163045
COMGENEX-ZINC04803958