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CHEMDIV-ZINC06738604

 MMsINC code: MMs01006905
Type: Neutral
Formula: C19H21N3O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)N1C(CCCC1C)C)cccc2
InChI:   InChI=1/C19H21N3O3/c1-12-6-5-7-13(2)22(12)17(23)11-21-18-14-8-3-4-9-16(14)25-19(24)15(18)10-20-21/h3-4,8-10,12-13H,5-7,11H2,1-2H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=113.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -4.46556  SlogP: 3.1386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150815  Sterimol/B1: 2.39179  Sterimol/B2: 5.10554  Sterimol/B3: 6.00465
  Sterimol/B4: 6.19177  Sterimol/L: 14.5133 
 
 Surface and Volume Properties
  Accessible surface: 553.814  Positive charged surface: 352.478  Negative charged surface: 201.337  Volume: 319.875
  Hydrophobic surface: 420.228  Hydrophilic surface: 133.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.