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ANALYTICONDISCOVERY-ZINC04235984

 MMsINC code: MMs00031740
Type: Neutral
Formula: C27H23N3O6
SMILES:   O1c2cc(ccc2OC1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)C(O)c3ccccc3)C2
=O)cc1
InChI:   InChI=1/C27H23N3O6/c31-24(16-4-2-1-3-5-16)27(34)29-10-11-30-21(14-29)25(32)28-20-8-6-17(12-19(20)26(30)33)18-7-9-22-23(13-18)36-15-35-22/h1-9,12-13,21,24,31H,10-11,14-15H2,(H,28,32)/t21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.496 g/mol  logS: -5.93821  SlogP: 2.5165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454709  Sterimol/B1: 3.06919  Sterimol/B2: 4.50041  Sterimol/B3: 5.4686
  Sterimol/B4: 5.65138  Sterimol/L: 22.663 
 
 Surface and Volume Properties
  Accessible surface: 723.454  Positive charged surface: 421.633  Negative charged surface: 291.261  Volume: 430.375
  Hydrophobic surface: 505.534  Hydrophilic surface: 217.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.