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ENAMINE-ZINC06638565

 MMsINC code: MMs01688455
Type: Neutral
Formula: C22H28N4O3+2
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)C([NH+]1CC[NH+](CC1)C\C=C\c1cccc
c1)C
InChI:   InChI=1/C22H26N4O3/c1-18(22(27)23-20-9-11-21(12-10-20)26(28)29)25-16-14-24(15-17-25)13-5-8-19-6-3-2-4-7-19/h2-12,18H,13-17H2,1H3,(H,23,27)/p+2/b8-5+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -4.87397  SlogP: 0.4186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635694  Sterimol/B1: 2.36269  Sterimol/B2: 2.46895  Sterimol/B3: 5.74849
  Sterimol/B4: 9.62802  Sterimol/L: 20.2034 
 
 Surface and Volume Properties
  Accessible surface: 712.054  Positive charged surface: 439.757  Negative charged surface: 272.297  Volume: 399.5
  Hydrophobic surface: 540.563  Hydrophilic surface: 171.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01688457
ENAMINE-ZINC06638565


MMs01688456
ENAMINE-ZINC06638565