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ASINEX-ZINC01328044

 MMsINC code: MMs00236034
Type: Neutral
Formula: C20H27N3O2
SMILES:   O=C1NC(=Nc2c1cccc2)CC(CC(=O)NC1CCC(CC1)C)C
InChI:   InChI=1/C20H27N3O2/c1-13-7-9-15(10-8-13)21-19(24)12-14(2)11-18-22-17-6-4-3-5-16(17)20(25)23-18/h3-6,13-15H,7-12H2,1-2H3,(H,21,24)(H,22,23,25)/t13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -4.83121  SlogP: 3.5712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339949  Sterimol/B1: 3.12046  Sterimol/B2: 3.86117  Sterimol/B3: 3.92928
  Sterimol/B4: 5.78667  Sterimol/L: 19.4814 
 
 Surface and Volume Properties
  Accessible surface: 628.716  Positive charged surface: 444.501  Negative charged surface: 184.215  Volume: 344.625
  Hydrophobic surface: 479.831  Hydrophilic surface: 148.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.