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PUBCHEM-ZINC00413109

 MMsINC code: MMs02678735
Type: Neutral
Formula: C19H23N3O3
SMILES:   o1cccc1C(=O)N1CCN(CC1)c1ccccc1NC(=O)CCC
InChI:   InChI=1/C19H23N3O3/c1-2-6-18(23)20-15-7-3-4-8-16(15)21-10-12-22(13-11-21)19(24)17-9-5-14-25-17/h3-5,7-9,14H,2,6,10-13H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.97362  SlogP: 2.9806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822973  Sterimol/B1: 2.10581  Sterimol/B2: 4.29564  Sterimol/B3: 4.36271
  Sterimol/B4: 9.67424  Sterimol/L: 18.0799 
 
 Surface and Volume Properties
  Accessible surface: 616.328  Positive charged surface: 412.301  Negative charged surface: 204.027  Volume: 333.125
  Hydrophobic surface: 514.76  Hydrophilic surface: 101.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.