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IBS-ZINC02247029

 MMsINC code: MMs01814430
Type: Neutral
Formula: C27H22N6O3
SMILES:   O(C(=O)c1ccc(cc1)\C=N/n1c2nc3c(nc2c(C(=O)NCc2ccccc2)c1N)cccc
3)C
InChI:   InChI=1/C27H22N6O3/c1-36-27(35)19-13-11-18(12-14-19)16-30-33-24(28)22(26(34)29-15-17-7-3-2-4-8-17)23-25(33)32-21-10-6-5-9-20(21)31-23/h2-14,16H,15,28H2,1H3,(H,29,34)/b30-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.512 g/mol  logS: -6.88145  SlogP: 4.0319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.364707  Sterimol/B1: 2.25495  Sterimol/B2: 5.4587  Sterimol/B3: 6.59082
  Sterimol/B4: 11.2549  Sterimol/L: 15.1055 
 
 Surface and Volume Properties
  Accessible surface: 778.16  Positive charged surface: 474.1  Negative charged surface: 304.06  Volume: 444.625
  Hydrophobic surface: 584.704  Hydrophilic surface: 193.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.