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IBS-ZINC06624578

 MMsINC code: MMs01958701
Type: Neutral
Formula: C27H19N3O2
SMILES:   O=C1n2c3c(nc(cc3c3c2cccc3)C(=O)NC(C)c2ccccc2)-c2c1cccc2
InChI:   InChI=1/C27H19N3O2/c1-16(17-9-3-2-4-10-17)28-26(31)22-15-21-18-11-7-8-14-23(18)30-25(21)24(29-22)19-12-5-6-13-20(19)27(30)32/h2-16H,1H3,(H,28,31)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.468 g/mol  logS: -7.45638  SlogP: 5.4449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033084  Sterimol/B1: 2.11114  Sterimol/B2: 3.50825  Sterimol/B3: 5.28447
  Sterimol/B4: 9.55316  Sterimol/L: 18.2085 
 
 Surface and Volume Properties
  Accessible surface: 674.481  Positive charged surface: 345.485  Negative charged surface: 313.576  Volume: 398.25
  Hydrophobic surface: 567.78  Hydrophilic surface: 106.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.