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IBS-ZINC06624289

 MMsINC code: MMs01958319
Type: Neutral
Formula: C24H21N3O3
SMILES:   O(CC(=O)NC(CC)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1
InChI:   InChI=1/C24H21N3O3/c1-3-14(2)26-21(28)13-30-15-8-9-20-19(12-15)17-10-11-25-22-16-6-4-5-7-18(16)24(29)27(20)23(17)22/h4-12,14H,3,13H2,1-2H3,(H,26,28)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -6.14136  SlogP: 4.1519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021063  Sterimol/B1: 2.11532  Sterimol/B2: 3.7568  Sterimol/B3: 5.50103
  Sterimol/B4: 6.97551  Sterimol/L: 21.2434 
 
 Surface and Volume Properties
  Accessible surface: 673.205  Positive charged surface: 404.991  Negative charged surface: 251.399  Volume: 378.25
  Hydrophobic surface: 532.824  Hydrophilic surface: 140.381
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.