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CHEMBRIDGE-ZINC04978638

 MMsINC code: MMs00817325
Type: Ionized
Formula: C21H27N3O4+2
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)C[NH+]1CC[NH+](CC1)C\C=C\c1cccc
c1
InChI:   InChI=1/C21H25N3O4/c1-28-20-15-18(14-19(21(20)25)24(26)27)16-23-12-10-22(11-13-23)9-5-8-17-6-3-2-4-7-17/h2-8,14-15,25H,9-13,16H2,1H3/p+2/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -4.00666  SlogP: 0.5722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478737  Sterimol/B1: 2.07257  Sterimol/B2: 3.12854  Sterimol/B3: 5.22634
  Sterimol/B4: 7.85155  Sterimol/L: 19.7482 
 
 Surface and Volume Properties
  Accessible surface: 686.283  Positive charged surface: 470.493  Negative charged surface: 215.79  Volume: 379.375
  Hydrophobic surface: 516.871  Hydrophilic surface: 169.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00817324
CHEMBRIDGE-ZINC04978638