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IBS-ZINC02439798

 MMsINC code: MMs01864989
Type: Neutral
Formula: C26H21N3O2
SMILES:   O=C1CC(Cc2nc(ncc12)NC(=O)c1c2c(ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C26H21N3O2/c1-16-9-11-17(12-10-16)19-13-23-22(24(30)14-19)15-27-26(28-23)29-25(31)21-8-4-6-18-5-2-3-7-20(18)21/h2-12,15,19H,13-14H2,1H3,(H,27,28,29,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.43882  SlogP: 5.10319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191453  Sterimol/B1: 3.36925  Sterimol/B2: 3.83366  Sterimol/B3: 4.14451
  Sterimol/B4: 7.38959  Sterimol/L: 22.0716 
 
 Surface and Volume Properties
  Accessible surface: 689.561  Positive charged surface: 404.592  Negative charged surface: 275.783  Volume: 393.25
  Hydrophobic surface: 586.148  Hydrophilic surface: 103.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.