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ENAMINE-ZINC03378350

 MMsINC code: MMs01405321
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1cc(ccc1OC)CNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H25N3O4/c1-14(26)25-19(11-16-13-23-18-7-5-4-6-17(16)18)22(27)24-12-15-8-9-20(28-2)21(10-15)29-3/h4-10,13,19,23H,11-12H2,1-3H3,(H,24,27)(H,25,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -3.93097  SlogP: 2.81507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120742  Sterimol/B1: 2.30832  Sterimol/B2: 3.25716  Sterimol/B3: 6.24788
  Sterimol/B4: 10.8378  Sterimol/L: 17.0031 
 
 Surface and Volume Properties
  Accessible surface: 697.147  Positive charged surface: 487.546  Negative charged surface: 204.981  Volume: 383
  Hydrophobic surface: 567.753  Hydrophilic surface: 129.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.