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MAYBRIDGE-ZINC01033285

 MMsINC code: MMs02150191
Type: Neutral
Formula: C21H19N3O3
SMILES:   o1nc(-c2ccccc2)c(N2C(=O)CCN(Cc3ccccc3)C2=O)c1C
InChI:   InChI=1/C21H19N3O3/c1-15-20(19(22-27-15)17-10-6-3-7-11-17)24-18(25)12-13-23(21(24)26)14-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -4.7571  SlogP: 4.27532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268929  Sterimol/B1: 2.16405  Sterimol/B2: 3.08747  Sterimol/B3: 6.24456
  Sterimol/B4: 9.25738  Sterimol/L: 13.2315 
 
 Surface and Volume Properties
  Accessible surface: 565.2  Positive charged surface: 319.322  Negative charged surface: 245.878  Volume: 344.375
  Hydrophobic surface: 488.367  Hydrophilic surface: 76.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.