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ASINEX-ZINC04847570

 MMsINC code: MMs00377582
Type: Neutral
Formula: C23H34N6O2
SMILES:   O=C1Nc2c(C=C1CN(C(CC)c1nnnn1C(CC)(C)C)CCCO)cc(cc2)C
InChI:   InChI=1/C23H34N6O2/c1-6-20(21-25-26-27-29(21)23(4,5)7-2)28(11-8-12-30)15-18-14-17-13-16(3)9-10-19(17)24-22(18)31/h9-10,13-14,20,30H,6-8,11-12,15H2,1-5H3,(H,24,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.565 g/mol  logS: -3.75251  SlogP: 3.70482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945919  Sterimol/B1: 2.53299  Sterimol/B2: 2.5555  Sterimol/B3: 6.83695
  Sterimol/B4: 8.44545  Sterimol/L: 19.2887 
 
 Surface and Volume Properties
  Accessible surface: 682.124  Positive charged surface: 426.249  Negative charged surface: 222.927  Volume: 423.375
  Hydrophobic surface: 493.578  Hydrophilic surface: 188.546
 
 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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Ions/Tautomers related molecules


MMs00377583
ASINEX-ZINC04847570