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ENAMINE-ZINC02643069

 MMsINC code: MMs01270129
Type: Neutral
Formula: C22H21N3O4
SMILES:   O=C1NC(=Nc2c1cccc2)CCC(OCC(=O)N1c2c(CC1C)cccc2)=O
InChI:   InChI=1/C22H21N3O4/c1-14-12-15-6-2-5-9-18(15)25(14)20(26)13-29-21(27)11-10-19-23-17-8-4-3-7-16(17)22(28)24-19/h2-9,14H,10-13H2,1H3,(H,23,24,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.76498  SlogP: 2.76117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00974251  Sterimol/B1: 2.26633  Sterimol/B2: 2.41824  Sterimol/B3: 3.60606
  Sterimol/B4: 8.13257  Sterimol/L: 20.5342 
 
 Surface and Volume Properties
  Accessible surface: 672.136  Positive charged surface: 412.293  Negative charged surface: 259.844  Volume: 363.375
  Hydrophobic surface: 503.413  Hydrophilic surface: 168.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.