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CHEMBLOCK-ZINC01031245

 MMsINC code: MMs00510800
Type: Neutral
Formula: C26H24N2O3
SMILES:   O(C(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)Cc1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C26H24N2O3/c1-31-26(30)23(16-20-17-27-22-15-9-8-14-21(20)22)28-25(29)24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,17,23-24,27H,16H2,1H3,(H,28,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.76238  SlogP: 4.20027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271565  Sterimol/B1: 2.08508  Sterimol/B2: 3.01824  Sterimol/B3: 7.57571
  Sterimol/B4: 11.1538  Sterimol/L: 14.7492 
 
 Surface and Volume Properties
  Accessible surface: 705.059  Positive charged surface: 434.918  Negative charged surface: 265.493  Volume: 408.25
  Hydrophobic surface: 625.243  Hydrophilic surface: 79.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.