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IBS-ZINC01506668

 MMsINC code: MMs01771149
Type: Neutral
Formula: C28H21N3O5
SMILES:   O(CCN1C(=O)c2c(cccc2)C1=O)c1cc2c([nH]cc2CCN2C(=O)c3c(cccc3)C
2=O)cc1
InChI:   InChI=1/C28H21N3O5/c32-25-19-5-1-2-6-20(19)26(33)30(25)12-11-17-16-29-24-10-9-18(15-23(17)24)36-14-13-31-27(34)21-7-3-4-8-22(21)28(31)35/h1-10,15-16,29H,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.492 g/mol  logS: -6.44857  SlogP: 3.68157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707189  Sterimol/B1: 2.83701  Sterimol/B2: 3.89218  Sterimol/B3: 4.84013
  Sterimol/B4: 10.6764  Sterimol/L: 19.0546 
 
 Surface and Volume Properties
  Accessible surface: 770.587  Positive charged surface: 437.281  Negative charged surface: 328.294  Volume: 436.25
  Hydrophobic surface: 581.953  Hydrophilic surface: 188.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.