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IBS-ZINC02127993

 MMsINC code: MMs01791895
Type: Neutral
Formula: C27H21N3O4
SMILES:   O1c2cc(ccc2OC1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCC(O)c1ccccc1
InChI:   InChI=1/C27H21N3O4/c31-22(16-6-2-1-3-7-16)14-28-27(32)21-13-19-18-8-4-5-9-20(18)29-26(19)25(30-21)17-10-11-23-24(12-17)34-15-33-23/h1-13,22,29,31H,14-15H2,(H,28,32)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.482 g/mol  logS: -6.47801  SlogP: 4.6707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364247  Sterimol/B1: 3.5879  Sterimol/B2: 3.73729  Sterimol/B3: 6.20252
  Sterimol/B4: 9.49228  Sterimol/L: 20.0312 
 
 Surface and Volume Properties
  Accessible surface: 752.096  Positive charged surface: 415.667  Negative charged surface: 319.237  Volume: 420.125
  Hydrophobic surface: 589.661  Hydrophilic surface: 162.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.