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NCID-ZINC05849635

 MMsINC code: MMs02507532
Type: Neutral
Formula: C26H28N2O4
SMILES:   O=C1C(CC(OC)=O)C(CN(C(=O)c2ccccc2)C1Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C26H28N2O4/c1-3-17-16-28(26(31)18-9-5-4-6-10-18)23(25(30)21(17)14-24(29)32-2)13-19-15-27-22-12-8-7-11-20(19)22/h4-12,15,17,21,23,27H,3,13-14,16H2,1-2H3/t17-,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.52 g/mol  logS: -4.98981  SlogP: 4.00957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150295  Sterimol/B1: 2.18868  Sterimol/B2: 3.68951  Sterimol/B3: 4.42598
  Sterimol/B4: 12.2326  Sterimol/L: 16.1656 
 
 Surface and Volume Properties
  Accessible surface: 683.724  Positive charged surface: 455.276  Negative charged surface: 224.186  Volume: 419.625
  Hydrophobic surface: 578.072  Hydrophilic surface: 105.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.