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IBS-ZINC02428209

 MMsINC code: MMs01860879
Type: Neutral
Formula: C21H24N4O3
SMILES:   O(C(C)C)c1ccc(cc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NN
InChI:   InChI=1/C21H24N4O3/c1-13(2)28-16-9-7-14(8-10-16)20(26)24-19(21(27)25-22)11-15-12-23-18-6-4-3-5-17(15)18/h3-10,12-13,19,23H,11,22H2,1-2H3,(H,24,26)(H,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -4.61357  SlogP: 2.28607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682816  Sterimol/B1: 3.4322  Sterimol/B2: 3.6403  Sterimol/B3: 4.82909
  Sterimol/B4: 8.31598  Sterimol/L: 16.1402 
 
 Surface and Volume Properties
  Accessible surface: 654.901  Positive charged surface: 400.487  Negative charged surface: 251.626  Volume: 368.5
  Hydrophobic surface: 414.653  Hydrophilic surface: 240.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.