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IBS-ZINC06755744

 MMsINC code: MMs01967917
Type: Neutral
Formula: C24H21N3O2
SMILES:   O(C)c1ccc(-n2nc(c3c2NC(=O)CC3c2c3c(ccc2)cccc3)C)cc1
InChI:   InChI=1/C24H21N3O2/c1-15-23-21(20-9-5-7-16-6-3-4-8-19(16)20)14-22(28)25-24(23)27(26-15)17-10-12-18(29-2)13-11-17/h3-13,21H,14H2,1-2H3,(H,25,28)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=134.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.00204  SlogP: 4.81662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850428  Sterimol/B1: 2.40995  Sterimol/B2: 2.46355  Sterimol/B3: 5.68213
  Sterimol/B4: 7.88149  Sterimol/L: 18.953 
 
 Surface and Volume Properties
  Accessible surface: 630.092  Positive charged surface: 364.924  Negative charged surface: 258.198  Volume: 370
  Hydrophobic surface: 556.138  Hydrophilic surface: 73.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.