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ENAMINE-ZINC06043814

 MMsINC code: MMs01650093
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.587 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: 0.0611613  Sterimol/B1: 2.51506  Sterimol/B2: 2.5785  Sterimol/B3: 5.90548
  Sterimol/B4: 8.29956  Sterimol/L: 19.2813 
 
 Surface and Volume Properties
  Accessible surface: 681.456  Positive charged surface: 441.05  Negative charged surface: 240.406  Volume: 380.75
  Hydrophobic surface: 476.371  Hydrophilic surface: 205.085
 
 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.