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ASINEX-ZINC04967002

 MMsINC code: MMs00415833
Type: Neutral
Formula: C24H25N3O2
SMILES:   O(C)c1ccccc1-c1nnc(N2CCC(CC2)(C(=O)C)c2ccccc2)cc1
InChI:   InChI=1/C24H25N3O2/c1-18(28)24(19-8-4-3-5-9-19)14-16-27(17-15-24)23-13-12-21(25-26-23)20-10-6-7-11-22(20)29-2/h3-13H,14-17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.27337  SlogP: 4.2794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575131  Sterimol/B1: 2.43909  Sterimol/B2: 4.00148  Sterimol/B3: 5.46196
  Sterimol/B4: 6.44555  Sterimol/L: 20.2704 
 
 Surface and Volume Properties
  Accessible surface: 655.613  Positive charged surface: 408.418  Negative charged surface: 240.956  Volume: 380.5
  Hydrophobic surface: 585.836  Hydrophilic surface: 69.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.