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ANALYTICONDISCOVERY-ZINC08297760

 MMsINC code: MMs00039967
Type: Neutral
Formula: C26H23N3O4
SMILES:   O(C)c1ccc(cc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)c4ccccc4)C3)C2=O)cc
1
InChI:   InChI=1/C26H23N3O4/c1-33-20-10-7-16(8-11-20)18-9-12-22-21(13-18)26(32)29-15-19(14-23(29)25(31)28-22)27-24(30)17-5-3-2-4-6-17/h2-13,19,23H,14-15H2,1H3,(H,27,30)(H,28,31)/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.487 g/mol  logS: -6.54379  SlogP: 3.3274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145241  Sterimol/B1: 1.969  Sterimol/B2: 3.46245  Sterimol/B3: 3.48539
  Sterimol/B4: 8.93658  Sterimol/L: 22.841 
 
 Surface and Volume Properties
  Accessible surface: 729.503  Positive charged surface: 431.544  Negative charged surface: 286.03  Volume: 414.5
  Hydrophobic surface: 589.33  Hydrophilic surface: 140.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.