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ASINEX-ZINC04551151

 MMsINC code: MMs00351545
Type: Neutral
Formula: C21H26N4O2
SMILES:   O=C(NN\C(=C/C(=O)Nc1nccc(c1)C)\C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H26N4O2/c1-14-10-11-22-18(12-14)23-19(26)13-15(2)24-25-20(27)16-6-8-17(9-7-16)21(3,4)5/h6-13,24H,1-5H3,(H,25,27)(H,22,23,26)/b15-13-

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Potential Energy
Epot(MMFF94)=111.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -5.35008  SlogP: 3.46442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246504  Sterimol/B1: 2.06877  Sterimol/B2: 2.75298  Sterimol/B3: 4.0453
  Sterimol/B4: 9.42744  Sterimol/L: 20.3416 
 
 Surface and Volume Properties
  Accessible surface: 679.648  Positive charged surface: 426.509  Negative charged surface: 253.14  Volume: 369.125
  Hydrophobic surface: 516.513  Hydrophilic surface: 163.135
 
 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


MMs00351546
ASINEX-ZINC04551151