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ASINEX-ZINC04850215

 MMsINC code: MMs00381360
Type: Neutral
Formula: C23H36N6O2
SMILES:   O(C)c1cc(OC)ccc1C(N1CCN(CC1)C1CCCC1)c1nnnn1C(C)(C)C
InChI:   InChI=1/C23H36N6O2/c1-23(2,3)29-22(24-25-26-29)21(19-11-10-18(30-4)16-20(19)31-5)28-14-12-27(13-15-28)17-8-6-7-9-17/h10-11,16-17,21H,6-9,12-15H2,1-5H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=148.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.581 g/mol  logS: -2.78568  SlogP: 3.5019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181541  Sterimol/B1: 2.91298  Sterimol/B2: 5.0888  Sterimol/B3: 5.72147
  Sterimol/B4: 10.3957  Sterimol/L: 15.9812 
 
 Surface and Volume Properties
  Accessible surface: 703.127  Positive charged surface: 540.266  Negative charged surface: 131.711  Volume: 427.625
  Hydrophobic surface: 628.285  Hydrophilic surface: 74.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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


MMs00381361
ASINEX-ZINC04850215