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CHEMDIV-ZINC04938648

 MMsINC code: MMs00971519
Type: Neutral
Formula: C19H21N3O3
SMILES:   O1CCCC1CNC(=O)c1n(c-2c(c1)C(=O)N(c1c-2cccc1)C)C
InChI:   InChI=1/C19H21N3O3/c1-21-16(18(23)20-11-12-6-5-9-25-12)10-14-17(21)13-7-3-4-8-15(13)22(2)19(14)24/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3,(H,20,23)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -3.32986  SlogP: 2.5501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215869  Sterimol/B1: 3.29146  Sterimol/B2: 3.42976  Sterimol/B3: 3.54262
  Sterimol/B4: 6.94854  Sterimol/L: 17.039 
 
 Surface and Volume Properties
  Accessible surface: 586.987  Positive charged surface: 406.18  Negative charged surface: 180.806  Volume: 321.75
  Hydrophobic surface: 484.196  Hydrophilic surface: 102.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.