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OTAVA-ZINC05032025

MMsINC code: MMs02588141

Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C(N\C(=C\c1ccc(cc1)C)\C(=O)NCCCC)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O2/c1-4-5-14-23-22(26)20(15-18-10-6-16(2)7-11-18)24-21(25)19-12-8-17(3)9-13-19/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)(H,24,25)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=110.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -6.03489  SlogP: 3.99064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329709  Sterimol/B1: 3.16532  Sterimol/B2: 3.39745  Sterimol/B3: 5.29251
  Sterimol/B4: 7.95364  Sterimol/L: 18.7746 
 
 Surface and Volume Properties
  Accessible surface: 679.784  Positive charged surface: 424.565  Negative charged surface: 255.218  Volume: 365
  Hydrophobic surface: 590.597  Hydrophilic surface: 89.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.