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ASINEX-ZINC04741504

 MMsINC code: MMs00368767
Type: Tautomer
Formula: C23H23N5O2
SMILES:   O(C)c1ccc(cc1)C1=NN(C(=O)C1/C(=N\CCc1nc[nH]c1)/C)c1ccccc1
InChI:   InChI=1/C23H23N5O2/c1-16(25-13-12-18-14-24-15-26-18)21-22(17-8-10-20(30-2)11-9-17)27-28(23(21)29)19-6-4-3-5-7-19/h3-11,14-15,21H,12-13H2,1-2H3,(H,24,26)/b25-16-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -4.76261  SlogP: 3.48897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106276  Sterimol/B1: 2.18776  Sterimol/B2: 6.26296  Sterimol/B3: 7.12373
  Sterimol/B4: 8.11864  Sterimol/L: 16.9331 
 
 Surface and Volume Properties
  Accessible surface: 689.03  Positive charged surface: 460.675  Negative charged surface: 228.356  Volume: 390.25
  Hydrophobic surface: 574.75  Hydrophilic surface: 114.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs00368766
ASINEX-ZINC04741504