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ASINEX-ZINC04848166

 MMsINC code: MMs00378545
Type: Neutral
Formula: C23H34N6O2
SMILES:   O=C1Nc2c(C=C1CN(C(C(C)C)c1nnnn1C(CC)(C)C)CCO)cc(cc2)C
InChI:   InChI=1/C23H34N6O2/c1-7-23(5,6)29-21(25-26-27-29)20(15(2)3)28(10-11-30)14-18-13-17-12-16(4)8-9-19(17)24-22(18)31/h8-9,12-13,15,20,30H,7,10-11,14H2,1-6H3,(H,24,31)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.565 g/mol  logS: -3.75251  SlogP: 3.56072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219751  Sterimol/B1: 2.40982  Sterimol/B2: 3.65682  Sterimol/B3: 5.58379
  Sterimol/B4: 9.93202  Sterimol/L: 14.5756 
 
 Surface and Volume Properties
  Accessible surface: 649.702  Positive charged surface: 415.763  Negative charged surface: 200.85  Volume: 415.375
  Hydrophobic surface: 463.848  Hydrophilic surface: 185.854
 
 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


MMs00378546
ASINEX-ZINC04848166