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IBS-ZINC02332652

 MMsINC code: MMs01834922
Type: Neutral
Formula: C25H21N3O
SMILES:   Oc1ccccc1C=1Nc2n(nc(C)c2-c2ccccc2)C(C=1)c1ccccc1
InChI:   InChI=1/C25H21N3O/c1-17-24(19-12-6-3-7-13-19)25-26-21(20-14-8-9-15-23(20)29)16-22(28(25)27-17)18-10-4-2-5-11-18/h2-16,22,26,29H,1H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -6.45648  SlogP: 5.71562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210483  Sterimol/B1: 2.54856  Sterimol/B2: 3.72973  Sterimol/B3: 5.87399
  Sterimol/B4: 10.1035  Sterimol/L: 13.1099 
 
 Surface and Volume Properties
  Accessible surface: 660.404  Positive charged surface: 384.321  Negative charged surface: 276.082  Volume: 378.375
  Hydrophobic surface: 601.707  Hydrophilic surface: 58.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.