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IBS-ZINC02395384

 MMsINC code: MMs01850020
Type: Neutral
Formula: C22H21N3O
SMILES:   O=C1CC(Cc2nc(ncc12)Nc1ccc(cc1C)C)c1ccccc1
InChI:   InChI=1/C22H21N3O/c1-14-8-9-19(15(2)10-14)24-22-23-13-18-20(25-22)11-17(12-21(18)26)16-6-4-3-5-7-16/h3-10,13,17H,11-12H2,1-2H3,(H,23,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -5.37174  SlogP: 4.74971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366509  Sterimol/B1: 3.72115  Sterimol/B2: 3.86143  Sterimol/B3: 4.08573
  Sterimol/B4: 5.86984  Sterimol/L: 19.6606 
 
 Surface and Volume Properties
  Accessible surface: 620.707  Positive charged surface: 389.337  Negative charged surface: 231.369  Volume: 342.875
  Hydrophobic surface: 544.139  Hydrophilic surface: 76.568
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.