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NCID-ZINC05783590

 MMsINC code: MMs02497536
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C1N(CCCC)C(=O)C2C1C1C(CCCC1)c1c2[nH]c2c1cccc2
InChI:   InChI=1/C22H26N2O2/c1-2-3-12-24-21(25)18-14-9-5-4-8-13(14)17-15-10-6-7-11-16(15)23-20(17)19(18)22(24)26/h6-7,10-11,13-14,18-19,23H,2-5,8-9,12H2,1H3/t13-,14+,18+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.48518  SlogP: 4.324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378158  Sterimol/B1: 2.70213  Sterimol/B2: 3.81842  Sterimol/B3: 6.64292
  Sterimol/B4: 8.57929  Sterimol/L: 12.4891 
 
 Surface and Volume Properties
  Accessible surface: 577.854  Positive charged surface: 404.66  Negative charged surface: 169.405  Volume: 344.625
  Hydrophobic surface: 486.281  Hydrophilic surface: 91.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.