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OTAVA-ZINC01889545

 MMsINC code: MMs02564886
Type: Neutral
Formula: C26H28N2O2
SMILES:   O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)CNCCc1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-30-24-13-11-21(12-14-24)26-17-22-9-5-6-10-25(22)28(26)19-23(29)18-27-16-15-20-7-3-2-4-8-20/h2-14,17,23,27,29H,15-16,18-19H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.40812  SlogP: 4.77647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435479  Sterimol/B1: 2.54957  Sterimol/B2: 3.02547  Sterimol/B3: 4.20333
  Sterimol/B4: 13.2926  Sterimol/L: 18.1487 
 
 Surface and Volume Properties
  Accessible surface: 730.985  Positive charged surface: 469.042  Negative charged surface: 255.988  Volume: 414.5
  Hydrophobic surface: 680.373  Hydrophilic surface: 50.612
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02564887
OTAVA-ZINC01889545