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ASINEX-ZINC00881429

 MMsINC code: MMs00205993
Type: Neutral
Formula: C27H29N5O4
SMILES:   O(CC)c1cc(NC(=O)CCn2nnc3c2cccc3)c(OCC)cc1NC(=O)c1ccccc1C
InChI:   InChI=1/C27H29N5O4/c1-4-35-24-17-22(29-27(34)19-11-7-6-10-18(19)3)25(36-5-2)16-21(24)28-26(33)14-15-32-23-13-9-8-12-20(23)30-31-32/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,33)(H,29,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.56 g/mol  logS: -6.12811  SlogP: 5.08462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356367  Sterimol/B1: 2.15391  Sterimol/B2: 3.64977  Sterimol/B3: 4.94817
  Sterimol/B4: 12.2069  Sterimol/L: 23.1397 
 
 Surface and Volume Properties
  Accessible surface: 840.114  Positive charged surface: 536.341  Negative charged surface: 303.773  Volume: 468.25
  Hydrophobic surface: 673.135  Hydrophilic surface: 166.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.