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ASINEX-ZINC01336112

 MMsINC code: MMs00238596
Type: Neutral
Formula: C24H29N7O2
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(c1cccnc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C24H29N7O2/c1-2-6-20(5-1)31-24(26-27-28-31)23(19-4-3-9-25-15-19)30-12-10-29(11-13-30)16-18-7-8-21-22(14-18)33-17-32-21/h3-4,7-9,14-15,20,23H,1-2,5-6,10-13,16-17H2/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=124.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.543 g/mol  logS: -2.16815  SlogP: 3.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852292  Sterimol/B1: 2.48997  Sterimol/B2: 3.40152  Sterimol/B3: 6.04011
  Sterimol/B4: 9.90408  Sterimol/L: 17.7314 
 
 Surface and Volume Properties
  Accessible surface: 718.599  Positive charged surface: 510.174  Negative charged surface: 175.244  Volume: 427.25
  Hydrophobic surface: 618.12  Hydrophilic surface: 100.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules


MMs00238597
ASINEX-ZINC01336112