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IBS-ZINC00639282

 MMsINC code: MMs01756234
Type: Neutral
Formula: C23H23N3O3
SMILES:   O1c2c(C=C(c3[nH]c4c(n3)cccc4)C1=O)ccc(O)c2CN1CCCCC1C
InChI:   InChI=1/C23H23N3O3/c1-14-6-4-5-11-26(14)13-17-20(27)10-9-15-12-16(23(28)29-21(15)17)22-24-18-7-2-3-8-19(18)25-22/h2-3,7-10,12,14,27H,4-6,11,13H2,1H3,(H,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -5.39087  SlogP: 4.3689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588956  Sterimol/B1: 2.40654  Sterimol/B2: 2.41285  Sterimol/B3: 5.70116
  Sterimol/B4: 8.53082  Sterimol/L: 18.2802 
 
 Surface and Volume Properties
  Accessible surface: 640.415  Positive charged surface: 419.257  Negative charged surface: 221.158  Volume: 371.75
  Hydrophobic surface: 507.868  Hydrophilic surface: 132.547
 
 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: 1
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Ions/Tautomers related molecules


MMs01756235
IBS-ZINC00639282