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IBS-ZINC02308309

 MMsINC code: MMs01828879
Type: Neutral
Formula: C27H23N5O3
SMILES:   O=C1NN=C(c2c1cccc2)C(NC(=O)c1ccccc1)C(=O)NNC(\C=C\c1ccccc1)=
C
InChI:   InChI=1/C27H23N5O3/c1-18(16-17-19-10-4-2-5-11-19)29-32-27(35)24(28-25(33)20-12-6-3-7-13-20)23-21-14-8-9-15-22(21)26(34)31-30-23/h2-17,24,29H,1H2,(H,28,33)(H,31,34)(H,32,35)/b17-16+/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.513 g/mol  logS: -6.83728  SlogP: 2.7806  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0578887  Sterimol/B1: 2.88852  Sterimol/B2: 5.59816  Sterimol/B3: 5.84891
  Sterimol/B4: 8.60238  Sterimol/L: 20.664 
 
 Surface and Volume Properties
  Accessible surface: 770.103  Positive charged surface: 385.85  Negative charged surface: 384.253  Volume: 442
  Hydrophobic surface: 570.425  Hydrophilic surface: 199.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.