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NCID-ZINC01699060

 MMsINC code: MMs02329262
Type: Neutral
Formula: C24H22N8O2
SMILES:   O=C(Nc1ccc(cc1)C=1NCCN=1)c1ncnc(c1)C(=O)Nc1ccc(cc1)C=1NCCN=1
InChI:   InChI=1/C24H22N8O2/c33-23(31-17-5-1-15(2-6-17)21-25-9-10-26-21)19-13-20(30-14-29-19)24(34)32-18-7-3-16(4-8-18)22-27-11-12-28-22/h1-8,13-14H,9-12H2,(H,25,26)(H,27,28)(H,31,33)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.494 g/mol  logS: -5.31304  SlogP: 1.6808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00835317  Sterimol/B1: 2.18139  Sterimol/B2: 3.8571  Sterimol/B3: 4.13151
  Sterimol/B4: 7.12085  Sterimol/L: 26.221 
 
 Surface and Volume Properties
  Accessible surface: 774.537  Positive charged surface: 552.784  Negative charged surface: 221.753  Volume: 422.5
  Hydrophobic surface: 512.443  Hydrophilic surface: 262.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.