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MDPI-ZINC03846624

 MMsINC code: MMs02180118
Type: Neutral
Formula: C23H19N3O3
SMILES:   OC=1c2c(N(C)C(=O)C=1C1=NNC(C1)c1c3c(ccc1O)cccc3)cccc2
InChI:   InChI=1/C23H19N3O3/c1-26-18-9-5-4-8-15(18)22(28)21(23(26)29)17-12-16(24-25-17)20-14-7-3-2-6-13(14)10-11-19(20)27/h2-11,16,24,27-28H,12H2,1H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=142.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.423 g/mol  logS: -5.23087  SlogP: 3.977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804644  Sterimol/B1: 2.22886  Sterimol/B2: 3.51711  Sterimol/B3: 4.92509
  Sterimol/B4: 7.40791  Sterimol/L: 17.8189 
 
 Surface and Volume Properties
  Accessible surface: 613.089  Positive charged surface: 374.407  Negative charged surface: 227.435  Volume: 356.875
  Hydrophobic surface: 487.889  Hydrophilic surface: 125.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.