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IFLAB-ZINC05257651

 MMsINC code: MMs02086713
Type: Neutral
Formula: C19H23N3O3
SMILES:   OC(=O)C(NCCNc1cc(ccc1)C)CC(=O)Nc1ccccc1
InChI:   InChI=1/C19H23N3O3/c1-14-6-5-9-16(12-14)20-10-11-21-17(19(24)25)13-18(23)22-15-7-3-2-4-8-15/h2-9,12,17,20-21H,10-11,13H2,1H3,(H,22,23)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.29639  SlogP: 2.47852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690785  Sterimol/B1: 2.84419  Sterimol/B2: 4.83277  Sterimol/B3: 5.39651
  Sterimol/B4: 8.43249  Sterimol/L: 17.775 
 
 Surface and Volume Properties
  Accessible surface: 651.288  Positive charged surface: 413.97  Negative charged surface: 237.319  Volume: 338.75
  Hydrophobic surface: 503.741  Hydrophilic surface: 147.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.