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ASINEX-ZINC04713311

 MMsINC code: MMs00362789
Type: Neutral
Formula: C20H26N6O3
SMILES:   O(C)c1ccc(cc1)/C(=N/Nc1nc2N(C)C(=O)NC(=O)c2n1CCC(C)C)/C
InChI:   InChI=1/C20H26N6O3/c1-12(2)10-11-26-16-17(25(4)20(28)22-18(16)27)21-19(26)24-23-13(3)14-6-8-15(29-5)9-7-14/h6-9,12H,10-11H2,1-5H3,(H,21,24)(H,22,27,28)/b23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.467 g/mol  logS: -4.93405  SlogP: 3.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323851  Sterimol/B1: 2.14229  Sterimol/B2: 2.69682  Sterimol/B3: 4.40961
  Sterimol/B4: 10.999  Sterimol/L: 18.0528 
 
 Surface and Volume Properties
  Accessible surface: 692.026  Positive charged surface: 488.517  Negative charged surface: 203.51  Volume: 380.875
  Hydrophobic surface: 484.711  Hydrophilic surface: 207.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.