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ENAMINE-ZINC06043811

 MMsINC code: MMs01650090
Type: Neutral
Formula: C22H25N3O5
SMILES:   O1c2cc(ccc2OC1)CNC(=O)c1cc([N+](=O)[O-])c(N2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C22H25N3O5/c1-14-7-15(2)12-24(11-14)18-5-4-17(9-19(18)25(27)28)22(26)23-10-16-3-6-20-21(8-16)30-13-29-20/h3-6,8-9,14-15H,7,10-13H2,1-2H3,(H,23,26)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -5.12934  SlogP: 4.0022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833723  Sterimol/B1: 2.44925  Sterimol/B2: 3.26143  Sterimol/B3: 7.19906
  Sterimol/B4: 8.06302  Sterimol/L: 18.7616 
 
 Surface and Volume Properties
  Accessible surface: 693.537  Positive charged surface: 444.126  Negative charged surface: 249.411  Volume: 381
  Hydrophobic surface: 479.478  Hydrophilic surface: 214.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.