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CHEMBLOCK-ZINC01075783

 MMsINC code: MMs00514240
Type: Neutral
Formula: C19H23N3O3
SMILES:   O(C)c1cc(nc2c1cccc2)C(=O)NC(C(=O)N1CCCCC1)C
InChI:   InChI=1/C19H23N3O3/c1-13(19(24)22-10-6-3-7-11-22)20-18(23)16-12-17(25-2)14-8-4-5-9-15(14)21-16/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,20,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.47079  SlogP: 2.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658641  Sterimol/B1: 2.13643  Sterimol/B2: 4.57141  Sterimol/B3: 6.11222
  Sterimol/B4: 6.43791  Sterimol/L: 17.039 
 
 Surface and Volume Properties
  Accessible surface: 617.527  Positive charged surface: 431.38  Negative charged surface: 180.457  Volume: 331.625
  Hydrophobic surface: 505.933  Hydrophilic surface: 111.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.