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ASINEX-ZINC01339469

 MMsINC code: MMs00239282
Type: Neutral
Formula: C27H24N6O3
SMILES:   o1cccc1CNC(=O)C(N(C(=O)Cn1nnc2c1cccc2)c1ccc(cc1)C)c1cccnc1
InChI:   InChI=1/C27H24N6O3/c1-19-10-12-21(13-11-19)33(25(34)18-32-24-9-3-2-8-23(24)30-31-32)26(20-6-4-14-28-16-20)27(35)29-17-22-7-5-15-36-22/h2-16,26H,17-18H2,1H3,(H,29,35)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.528 g/mol  logS: -5.61683  SlogP: 4.44692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137716  Sterimol/B1: 2.08818  Sterimol/B2: 3.33497  Sterimol/B3: 5.82201
  Sterimol/B4: 12.0024  Sterimol/L: 18.1435 
 
 Surface and Volume Properties
  Accessible surface: 765.7  Positive charged surface: 435.08  Negative charged surface: 330.62  Volume: 452.125
  Hydrophobic surface: 633.058  Hydrophilic surface: 132.642
 
 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.