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CHEMDIV-ZINC06819607

 MMsINC code: MMs01043136
Type: Neutral
Formula: C22H23N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(CC)c2ccccc2C)-c2cc(ccc12)C
InChI:   InChI=1/C22H23N3O2/c1-4-24(19-8-6-5-7-16(19)3)21(26)13-25-22-17(12-23-25)14-27-20-10-9-15(2)11-18(20)22/h5-12H,4,13-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.445 g/mol  logS: -5.13493  SlogP: 4.64524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186817  Sterimol/B1: 2.51496  Sterimol/B2: 4.73592  Sterimol/B3: 6.49843
  Sterimol/B4: 7.10824  Sterimol/L: 14.2685 
 
 Surface and Volume Properties
  Accessible surface: 582.138  Positive charged surface: 379.235  Negative charged surface: 202.902  Volume: 357.25
  Hydrophobic surface: 499.775  Hydrophilic surface: 82.363
 
 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.