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ASINEX-ZINC04316480

 MMsINC code: MMs00325226
Type: Neutral
Formula: C23H30N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N1CCN(CC1)Cc1cc(ccc1C)C)C
InChI:   InChI=1/C23H30N6O2/c1-15(2)13-29-19-20(26(5)23(31)25-21(19)30)24-22(29)28-10-8-27(9-11-28)14-18-12-16(3)6-7-17(18)4/h6-7,12H,1,8-11,13-14H2,2-5H3,(H,25,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.533 g/mol  logS: -4.59912  SlogP: 3.23064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12629  Sterimol/B1: 2.14726  Sterimol/B2: 5.12598  Sterimol/B3: 6.59748
  Sterimol/B4: 7.06317  Sterimol/L: 17.1322 
 
 Surface and Volume Properties
  Accessible surface: 693.839  Positive charged surface: 491.79  Negative charged surface: 202.05  Volume: 419.75
  Hydrophobic surface: 513.317  Hydrophilic surface: 180.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00325227
ASINEX-ZINC04316480