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IFLAB-ZINC04138223

 MMsINC code: MMs02020894
Type: Neutral
Formula: C26H26N2O2
SMILES:   O(CC)c1ccc2c(cccc2)c1C(=O)NCc1cc2c3CCCCc3[nH]c2cc1
InChI:   InChI=1/C26H26N2O2/c1-2-30-24-14-12-18-7-3-4-8-19(18)25(24)26(29)27-16-17-11-13-23-21(15-17)20-9-5-6-10-22(20)28-23/h3-4,7-8,11-15,28H,2,5-6,9-10,16H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -6.93309  SlogP: 5.79494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649837  Sterimol/B1: 2.09338  Sterimol/B2: 3.45373  Sterimol/B3: 4.65552
  Sterimol/B4: 11.1429  Sterimol/L: 17.1417 
 
 Surface and Volume Properties
  Accessible surface: 712.023  Positive charged surface: 462.706  Negative charged surface: 232.666  Volume: 401.625
  Hydrophobic surface: 613.899  Hydrophilic surface: 98.124
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.