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MDPI-ZINC03846552

 MMsINC code: MMs02180041
Type: Neutral
Formula: C25H23N3O4
SMILES:   OC=1c2c(N(C)C(=O)C=1C(=O)CC(NCc1ccncc1)c1ccccc1O)cccc2
InChI:   InChI=1/C25H23N3O4/c1-28-20-8-4-2-7-18(20)24(31)23(25(28)32)22(30)14-19(17-6-3-5-9-21(17)29)27-15-16-10-12-26-13-11-16/h2-13,19,27,29,31H,14-15H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.476 g/mol  logS: -3.68879  SlogP: 3.8849  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0926927  Sterimol/B1: 2.16686  Sterimol/B2: 4.17755  Sterimol/B3: 6.11848
  Sterimol/B4: 9.33502  Sterimol/L: 17.0268 
 
 Surface and Volume Properties
  Accessible surface: 689.715  Positive charged surface: 468.506  Negative charged surface: 221.21  Volume: 404.5
  Hydrophobic surface: 559.885  Hydrophilic surface: 129.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02180042
MDPI-ZINC03846552