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ENAMINE-ZINC03444879

 MMsINC code: MMs01446667
Type: Tautomer
Formula: C19H23N3O3
SMILES:   o1cccc1C(N1CCCC1)CNC(=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C19H23N3O3/c23-18(14-21-19(24)15-7-2-1-3-8-15)20-13-16(17-9-6-12-25-17)22-10-4-5-11-22/h1-3,6-9,12,16H,4-5,10-11,13-14H2,(H,20,23)(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.67332  SlogP: 2.0582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366703  Sterimol/B1: 2.77255  Sterimol/B2: 4.28422  Sterimol/B3: 4.30237
  Sterimol/B4: 6.24595  Sterimol/L: 18.3524 
 
 Surface and Volume Properties
  Accessible surface: 630.654  Positive charged surface: 393.233  Negative charged surface: 237.421  Volume: 335.125
  Hydrophobic surface: 536.069  Hydrophilic surface: 94.585
 
 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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Parent related molecule:


MMs01446666
ENAMINE-ZINC03444879