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ENAMINE-ZINC02371307

 MMsINC code: MMs01250416
Type: Tautomer
Formula: C22H25N3O3
SMILES:   OC(=O)CCCC(=O)N1NC(=CC1c1ccc(N(C)C)cc1)c1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-24(2)18-13-11-17(12-14-18)20-15-19(16-7-4-3-5-8-16)23-25(20)21(26)9-6-10-22(27)28/h3-5,7-8,11-15,20,23H,6,9-10H2,1-2H3,(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -3.49928  SlogP: 3.532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12813  Sterimol/B1: 4.138  Sterimol/B2: 4.33872  Sterimol/B3: 6.83724
  Sterimol/B4: 10.3282  Sterimol/L: 15.757 
 
 Surface and Volume Properties
  Accessible surface: 685.731  Positive charged surface: 463.201  Negative charged surface: 222.53  Volume: 377.75
  Hydrophobic surface: 544.532  Hydrophilic surface: 141.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01250415
ENAMINE-ZINC02371307