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CHEMDIV-ZINC06805369

 MMsINC code: MMs01032597
Type: Neutral
Formula: C22H23N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CC)c2ccccc2CC)-c2c1cccc2
InChI:   InChI=1/C22H23N3O2/c1-3-16-9-5-7-11-19(16)24(4-2)21(26)14-25-22-17(13-23-25)15-27-20-12-8-6-10-18(20)22/h5-13H,3-4,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.17623  SlogP: 4.59077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175049  Sterimol/B1: 3.16775  Sterimol/B2: 4.13829  Sterimol/B3: 5.12555
  Sterimol/B4: 7.92469  Sterimol/L: 14.4876 
 
 Surface and Volume Properties
  Accessible surface: 594.249  Positive charged surface: 383.349  Negative charged surface: 210.901  Volume: 358.375
  Hydrophobic surface: 499.643  Hydrophilic surface: 94.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.