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ANALYTICONDISCOVERY-ZINC08297783

 MMsINC code: MMs00039979
Type: Neutral
Formula: C27H23N3O6
SMILES:   O1c2cc(ccc2OC1)-c1cc2c(NC(=O)C3N(CC(NC(=O)c4ccc(OC)cc4)C3)C2
=O)cc1
InChI:   InChI=1/C27H23N3O6/c1-34-19-6-2-15(3-7-19)25(31)28-18-12-22-26(32)29-21-8-4-16(10-20(21)27(33)30(22)13-18)17-5-9-23-24(11-17)36-14-35-23/h2-11,18,22H,12-14H2,1H3,(H,28,31)(H,29,32)/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.496 g/mol  logS: -6.49889  SlogP: 3.0561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150764  Sterimol/B1: 2.82688  Sterimol/B2: 4.37513  Sterimol/B3: 5.04851
  Sterimol/B4: 5.33175  Sterimol/L: 25.7855 
 
 Surface and Volume Properties
  Accessible surface: 760.601  Positive charged surface: 471.718  Negative charged surface: 277.891  Volume: 434.5
  Hydrophobic surface: 562.588  Hydrophilic surface: 198.013
 
 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.