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ASINEX-ZINC02836759

 MMsINC code: MMs00278915
Type: Neutral
Formula: C25H25N3O2
SMILES:   O=C(N1CCC(CC1)C(=O)NCc1ccncc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H25N3O2/c29-24(27-18-19-10-14-26-15-11-19)22-12-16-28(17-13-22)25(30)23-8-6-21(7-9-23)20-4-2-1-3-5-20/h1-11,14-15,22H,12-13,16-18H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -4.84259  SlogP: 4.1836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566999  Sterimol/B1: 3.43678  Sterimol/B2: 3.44447  Sterimol/B3: 3.48092
  Sterimol/B4: 8.98145  Sterimol/L: 19.2021 
 
 Surface and Volume Properties
  Accessible surface: 705.986  Positive charged surface: 451.882  Negative charged surface: 244.835  Volume: 397
  Hydrophobic surface: 612.655  Hydrophilic surface: 93.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.