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COMGENEX-ZINC04926728

 MMsINC code: MMs01170152
Type: Neutral
Formula: C26H32N2O2
SMILES:   O(Cc1ccccc1)CC(O)CN(Cc1n(ccc1)Cc1ccccc1C)CC=C
InChI:   InChI=1/C26H32N2O2/c1-3-15-27(19-26(29)21-30-20-23-11-5-4-6-12-23)18-25-14-9-16-28(25)17-24-13-8-7-10-22(24)2/h3-14,16,26,29H,1,15,17-21H2,2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -4.19253  SlogP: 5.20972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903621  Sterimol/B1: 3.89376  Sterimol/B2: 4.37832  Sterimol/B3: 4.45006
  Sterimol/B4: 10.2084  Sterimol/L: 17.5669 
 
 Surface and Volume Properties
  Accessible surface: 741.097  Positive charged surface: 462.336  Negative charged surface: 278.761  Volume: 429.25
  Hydrophobic surface: 631.965  Hydrophilic surface: 109.132
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01170153
COMGENEX-ZINC04926728