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ASINEX-ZINC01340589

 MMsINC code: MMs00239726
Type: Neutral
Formula: C27H25N3O2
SMILES:   O(Cc1ccccc1)c1ccc(Nc2ncccc2C(=O)NCCc2ccccc2)cc1
InChI:   InChI=1/C27H25N3O2/c31-27(29-19-17-21-8-3-1-4-9-21)25-12-7-18-28-26(25)30-23-13-15-24(16-14-23)32-20-22-10-5-2-6-11-22/h1-16,18H,17,19-20H2,(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -5.8521  SlogP: 5.64307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251401  Sterimol/B1: 2.28282  Sterimol/B2: 3.52522  Sterimol/B3: 3.71566
  Sterimol/B4: 9.32234  Sterimol/L: 24.3344 
 
 Surface and Volume Properties
  Accessible surface: 775.14  Positive charged surface: 474.412  Negative charged surface: 300.728  Volume: 424.75
  Hydrophobic surface: 714.63  Hydrophilic surface: 60.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.