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MAYBRIDGE-ZINC00129855

 MMsINC code: MMs02137026
Type: Neutral
Formula: C19H23N3O3
SMILES:   OC(=O)CC1(CCCCC1)CC(=O)Nc1ccccc1-n1nccc1
InChI:   InChI=1/C19H23N3O3/c23-17(13-19(14-18(24)25)9-4-1-5-10-19)21-15-7-2-3-8-16(15)22-12-6-11-20-22/h2-3,6-8,11-12H,1,4-5,9-10,13-14H2,(H,21,23)(H,24,25)

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Potential Energy
Epot(MMFF94)=107.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -4.17639  SlogP: 3.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726357  Sterimol/B1: 2.53465  Sterimol/B2: 3.67104  Sterimol/B3: 4.15606
  Sterimol/B4: 9.06313  Sterimol/L: 14.1024 
 
 Surface and Volume Properties
  Accessible surface: 583.377  Positive charged surface: 380.943  Negative charged surface: 202.434  Volume: 326.875
  Hydrophobic surface: 464.192  Hydrophilic surface: 119.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02137027
MAYBRIDGE-ZINC00129855