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NCID-ZINC01713828

 MMsINC code: MMs02340234
Type: Neutral
Formula: C28H30N8O2
SMILES:   O=C(Nc1ccc(cc1)C1=NCCN1C)Nc1ccc(NC(=O)Nc2ccc(cc2)C2=NCCN2C)c
c1
InChI:   InChI=1/C28H30N8O2/c1-35-17-15-29-25(35)19-3-7-21(8-4-19)31-27(37)33-23-11-13-24(14-12-23)34-28(38)32-22-9-5-20(6-10-22)26-30-16-18-36(26)2/h3-14H,15-18H2,1-2H3,(H2,31,33,37)(H2,32,34,38)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.602 g/mol  logS: -5.68672  SlogP: 4.3586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369227  Sterimol/B1: 2.40553  Sterimol/B2: 4.27415  Sterimol/B3: 4.62473
  Sterimol/B4: 7.67279  Sterimol/L: 27.2249 
 
 Surface and Volume Properties
  Accessible surface: 872.129  Positive charged surface: 648.81  Negative charged surface: 223.319  Volume: 490.625
  Hydrophobic surface: 690.97  Hydrophilic surface: 181.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.