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ANALYTICONDISCOVERY-ZINC04237351

 MMsINC code: MMs00033310
Type: Neutral
Formula: C26H33N3O2
SMILES:   O=C1N2C(C3CC(CN(C3)CC3CCCCC3)C2)=CC=C1c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C26H33N3O2/c1-18(30)27-23-9-7-21(8-10-23)24-11-12-25-22-13-20(16-29(25)26(24)31)15-28(17-22)14-19-5-3-2-4-6-19/h7-12,19-20,22H,2-6,13-17H2,1H3,(H,27,30)/t20-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.27461  SlogP: 4.2865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105281  Sterimol/B1: 3.05876  Sterimol/B2: 5.51112  Sterimol/B3: 5.69571
  Sterimol/B4: 6.79569  Sterimol/L: 16.8503 
 
 Surface and Volume Properties
  Accessible surface: 677.707  Positive charged surface: 504.547  Negative charged surface: 173.161  Volume: 422.875
  Hydrophobic surface: 601.011  Hydrophilic surface: 76.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00033311
ANALYTICONDISCOVERY-ZINC04237351