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PUBCHEM-ZINC06886205

 MMsINC code: MMs03890602
Type: Neutral
Formula: C21H26N2O3
SMILES:   OCC(NC(=O)Cc1cc2c(cc1)cccc2)C(=O)N1CCCCCC1
InChI:   InChI=1/C21H26N2O3/c24-15-19(21(26)23-11-5-1-2-6-12-23)22-20(25)14-16-9-10-17-7-3-4-8-18(17)13-16/h3-4,7-10,13,19,24H,1-2,5-6,11-12,14-15H2,(H,22,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -4.29032  SlogP: 2.26197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748366  Sterimol/B1: 3.20645  Sterimol/B2: 3.76363  Sterimol/B3: 5.14197
  Sterimol/B4: 6.35689  Sterimol/L: 18.1026 
 
 Surface and Volume Properties
  Accessible surface: 637.451  Positive charged surface: 427.349  Negative charged surface: 198.17  Volume: 350.75
  Hydrophobic surface: 537.123  Hydrophilic surface: 100.328
 
 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: no related molecules available.