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ASINEX-ZINC01359013

 MMsINC code: MMs00245374
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C1NC(=Nc2c1cccc2)CN(C(=O)c1cc(ccc1)C)C1CCCCC1
InChI:   InChI=1/C23H25N3O2/c1-16-8-7-9-17(14-16)23(28)26(18-10-3-2-4-11-18)15-21-24-20-13-6-5-12-19(20)22(27)25-21/h5-9,12-14,18H,2-4,10-11,15H2,1H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=286.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -5.97099  SlogP: 4.24352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339576  Sterimol/B1: 2.06605  Sterimol/B2: 4.05907  Sterimol/B3: 5.40513
  Sterimol/B4: 9.70858  Sterimol/L: 13.6036 
 
 Surface and Volume Properties
  Accessible surface: 592.472  Positive charged surface: 378.99  Negative charged surface: 213.482  Volume: 364.125
  Hydrophobic surface: 482.43  Hydrophilic surface: 110.042
 
 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.