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ANALYTICONDISCOVERY-ZINC04222611

 MMsINC code: MMs00031077
Type: Neutral
Formula: C26H36N2O4
SMILES:   o1cccc1CNC(=O)C(C)C1Cc2c(CC1)c(cc(OCCN1CCOCC1)c2C)C
InChI:   InChI=1/C26H36N2O4/c1-18-15-25(32-14-10-28-8-12-30-13-9-28)20(3)24-16-21(6-7-23(18)24)19(2)26(29)27-17-22-5-4-11-31-22/h4-5,11,15,19,21H,6-10,12-14,16-17H2,1-3H3,(H,27,29)/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.584 g/mol  logS: -5.4721  SlogP: 3.93118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044043  Sterimol/B1: 2.037  Sterimol/B2: 3.64672  Sterimol/B3: 4.47433
  Sterimol/B4: 10.4779  Sterimol/L: 20.7608 
 
 Surface and Volume Properties
  Accessible surface: 781.113  Positive charged surface: 566.989  Negative charged surface: 214.125  Volume: 444.75
  Hydrophobic surface: 698.347  Hydrophilic surface: 82.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00031078
ANALYTICONDISCOVERY-ZINC04222611