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IBS-ZINC02256873

MMsINC code: MMs01816621

Type: Neutral
Formula: C26H23N5O
SMILES:   O=C(Nc1cc(ccc1)C)c1c2nc3c(nc2n(CCc2ccccc2)c1N)cccc3
InChI:   InChI=1/C26H23N5O/c1-17-8-7-11-19(16-17)28-26(32)22-23-25(30-21-13-6-5-12-20(21)29-23)31(24(22)27)15-14-18-9-3-2-4-10-18/h2-13,16H,14-15,27H2,1H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.504 g/mol  logS: -6.85183  SlogP: 5.23649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046237  Sterimol/B1: 2.44052  Sterimol/B2: 3.87906  Sterimol/B3: 5.26289
  Sterimol/B4: 11.376  Sterimol/L: 18.6821 
 
 Surface and Volume Properties
  Accessible surface: 734.61  Positive charged surface: 431.518  Negative charged surface: 303.092  Volume: 410.625
  Hydrophobic surface: 619.193  Hydrophilic surface: 115.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.