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MDPI-ZINC03846545

 MMsINC code: MMs02180033
Type: Neutral
Formula: C25H21N3O3
SMILES:   OC=1c2c(N(C)C(=O)C=1C1=NN(C(C1)c1ccccc1O)c1ccccc1)cccc2
InChI:   InChI=1/C25H21N3O3/c1-27-20-13-7-5-12-18(20)24(30)23(25(27)31)19-15-21(17-11-6-8-14-22(17)29)28(26-19)16-9-3-2-4-10-16/h2-14,21,29-30H,15H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=132.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.461 g/mol  logS: -5.25243  SlogP: 4.7408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642854  Sterimol/B1: 3.44768  Sterimol/B2: 3.99199  Sterimol/B3: 4.09983
  Sterimol/B4: 8.70151  Sterimol/L: 17.0581 
 
 Surface and Volume Properties
  Accessible surface: 653.294  Positive charged surface: 407.524  Negative charged surface: 245.771  Volume: 390.125
  Hydrophobic surface: 553.015  Hydrophilic surface: 100.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.