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ASINEX-ZINC01360556

 MMsINC code: MMs00246191
Type: Neutral
Formula: C27H27N5O2
SMILES:   O=C1N(Cc2ccccc2)C(=Nc2c1cc(NC(=O)c1cccnc1)c(N1CCCCC1)c2)C
InChI:   InChI=1/C27H27N5O2/c1-19-29-23-16-25(31-13-6-3-7-14-31)24(30-26(33)21-11-8-12-28-17-21)15-22(23)27(34)32(19)18-20-9-4-2-5-10-20/h2,4-5,8-12,15-17H,3,6-7,13-14,18H2,1H3,(H,30,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.546 g/mol  logS: -5.25413  SlogP: 5.2965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784041  Sterimol/B1: 2.85928  Sterimol/B2: 3.59299  Sterimol/B3: 5.26448
  Sterimol/B4: 10.3376  Sterimol/L: 17.163 
 
 Surface and Volume Properties
  Accessible surface: 735.663  Positive charged surface: 496.19  Negative charged surface: 239.473  Volume: 440.25
  Hydrophobic surface: 632.172  Hydrophilic surface: 103.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.