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IBS-ZINC05164551

 MMsINC code: MMs01926885
Type: Neutral
Formula: C21H19N3O2
SMILES:   O1CCCC1CNc1nc(nc2c1oc1c2cccc1)-c1ccccc1
InChI:   InChI=1/C21H19N3O2/c1-2-7-14(8-3-1)20-23-18-16-10-4-5-11-17(16)26-19(18)21(24-20)22-13-15-9-6-12-25-15/h1-5,7-8,10-11,15H,6,9,12-13H2,(H,22,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -7.03695  SlogP: 4.6339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025189  Sterimol/B1: 2.55962  Sterimol/B2: 3.16645  Sterimol/B3: 3.24894
  Sterimol/B4: 12.2857  Sterimol/L: 16.3006 
 
 Surface and Volume Properties
  Accessible surface: 619.264  Positive charged surface: 396.725  Negative charged surface: 211.99  Volume: 334.25
  Hydrophobic surface: 553.067  Hydrophilic surface: 66.197
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.