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ASINEX-ZINC04848172

 MMsINC code: MMs00378557
Type: Neutral
Formula: C23H34N6O2
SMILES:   O=C1Nc2c(C=C1CN(C(CCC)c1nnnn1C(C)(C)C)CCCO)cccc2C
InChI:   InChI=1/C23H34N6O2/c1-6-9-19(21-25-26-27-29(21)23(3,4)5)28(12-8-13-30)15-18-14-17-11-7-10-16(2)20(17)24-22(18)31/h7,10-11,14,19,30H,6,8-9,12-13,15H2,1-5H3,(H,24,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.424 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: 0.438055  Sterimol/B1: 2.55717  Sterimol/B2: 4.68571  Sterimol/B3: 7.99492
  Sterimol/B4: 8.54282  Sterimol/L: 14.2263 
 
 Surface and Volume Properties
  Accessible surface: 650.592  Positive charged surface: 415.584  Negative charged surface: 203.945  Volume: 422.375
  Hydrophobic surface: 480.997  Hydrophilic surface: 169.595
 
 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


MMs00378558
ASINEX-ZINC04848172