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ASINEX-ZINC04967743

 MMsINC code: MMs00416618
Type: Neutral
Formula: C20H26N4O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C20H26N4O2/c1-14-11-15(2)23-20(22-14)24-10-4-5-17(13-24)19(25)21-12-16-6-8-18(26-3)9-7-16/h6-9,11,17H,4-5,10,12-13H2,1-3H3,(H,21,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -3.74338  SlogP: 2.90124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777015  Sterimol/B1: 2.50889  Sterimol/B2: 2.51786  Sterimol/B3: 5.40346
  Sterimol/B4: 9.35768  Sterimol/L: 17.5993 
 
 Surface and Volume Properties
  Accessible surface: 666.551  Positive charged surface: 491.566  Negative charged surface: 174.985  Volume: 357.25
  Hydrophobic surface: 590.842  Hydrophilic surface: 75.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.