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IBS-ZINC01772069

 MMsINC code: MMs01773848
Type: Neutral
Formula: C23H26N4O2
SMILES:   O=C(NCC(=O)N\N=C\c1c2c([nH]c1C)cccc2)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H26N4O2/c1-15-19(18-7-5-6-8-20(18)26-15)13-25-27-21(28)14-24-22(29)16-9-11-17(12-10-16)23(2,3)4/h5-13,26H,14H2,1-4H3,(H,24,29)(H,27,28)/b25-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -6.33359  SlogP: 3.65392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104127  Sterimol/B1: 2.43873  Sterimol/B2: 3.62123  Sterimol/B3: 3.62738
  Sterimol/B4: 7.2297  Sterimol/L: 23.2795 
 
 Surface and Volume Properties
  Accessible surface: 718.961  Positive charged surface: 440.855  Negative charged surface: 272.292  Volume: 393.375
  Hydrophobic surface: 516.555  Hydrophilic surface: 202.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.