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ASINEX-ZINC04992933

 MMsINC code: MMs00425135
Type: Neutral
Formula: C23H23N5O2
SMILES:   Oc1ccccc1C1CC(=O)c2c(nc(nc2)N2CCN(CC2)c2ncccc2)C1
InChI:   InChI=1/C23H23N5O2/c29-20-6-2-1-5-17(20)16-13-19-18(21(30)14-16)15-25-23(26-19)28-11-9-27(10-12-28)22-7-3-4-8-24-22/h1-8,15-16,29H,9-14H2/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.47 g/mol  logS: -3.6062  SlogP: 2.81647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449388  Sterimol/B1: 2.36537  Sterimol/B2: 2.37869  Sterimol/B3: 5.35472
  Sterimol/B4: 7.65305  Sterimol/L: 20.4914 
 
 Surface and Volume Properties
  Accessible surface: 674.341  Positive charged surface: 480.412  Negative charged surface: 193.93  Volume: 379.875
  Hydrophobic surface: 540.431  Hydrophilic surface: 133.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.