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ASINEX-ZINC04487076

 MMsINC code: MMs00340642
Type: Neutral
Formula: C24H21N5O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1nc(c2c(n1)cccc2)C)c1ccc(cc1)C
InChI:   InChI=1/C24H21N5O/c1-14-7-9-16(10-8-14)17-11-21-19(22(30)12-17)13-25-23(28-21)29-24-26-15(2)18-5-3-4-6-20(18)27-24/h3-10,13,17H,11-12H2,1-2H3,(H,25,26,27,28,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.466 g/mol  logS: -6.87594  SlogP: 4.69291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211133  Sterimol/B1: 3.41817  Sterimol/B2: 4.02816  Sterimol/B3: 4.12618
  Sterimol/B4: 6.38138  Sterimol/L: 21.2829 
 
 Surface and Volume Properties
  Accessible surface: 678.128  Positive charged surface: 423.254  Negative charged surface: 249.466  Volume: 380.5
  Hydrophobic surface: 550.939  Hydrophilic surface: 127.189
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.