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IBS-ZINC02404019

 MMsINC code: MMs01852845
Type: Neutral
Formula: C23H21N3O
SMILES:   O=C1CC(Cc2nc(ncc12)N1CCc2c(C1)cccc2)c1ccccc1
InChI:   InChI=1/C23H21N3O/c27-22-13-19(16-6-2-1-3-7-16)12-21-20(22)14-24-23(25-21)26-11-10-17-8-4-5-9-18(17)15-26/h1-9,14,19H,10-13,15H2/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.441 g/mol  logS: -4.99621  SlogP: 4.21834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444508  Sterimol/B1: 3.17558  Sterimol/B2: 3.48168  Sterimol/B3: 4.13216
  Sterimol/B4: 7.53395  Sterimol/L: 18.3746 
 
 Surface and Volume Properties
  Accessible surface: 624.81  Positive charged surface: 404.191  Negative charged surface: 220.619  Volume: 350.125
  Hydrophobic surface: 556.486  Hydrophilic surface: 68.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.