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CHEMBRIDGE-ZINC04978638

 MMsINC code: MMs00817324
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)CN1CCN(CC1)C\C=C\c1ccccc1
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/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.05544  SlogP: 3.4064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507348  Sterimol/B1: 2.15815  Sterimol/B2: 3.84151  Sterimol/B3: 5.55405
  Sterimol/B4: 7.67017  Sterimol/L: 19.2524 
 
 Surface and Volume Properties
  Accessible surface: 688.445  Positive charged surface: 458.86  Negative charged surface: 229.585  Volume: 369.5
  Hydrophobic surface: 535.837  Hydrophilic surface: 152.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00817325
CHEMBRIDGE-ZINC04978638