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IFLAB-ZINC04272873

 MMsINC code: MMs02033377
Type: Neutral
Formula: C23H24N4O4
SMILES:   o1cccc1C(N1CCN(CC1)c1ccccc1)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C23H24N4O4/c28-23(18-8-10-20(11-9-18)27(29)30)24-17-21(22-7-4-16-31-22)26-14-12-25(13-15-26)19-5-2-1-3-6-19/h1-11,16,21H,12-15,17H2,(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -5.60919  SlogP: 3.5766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182655  Sterimol/B1: 3.49574  Sterimol/B2: 4.32778  Sterimol/B3: 4.84065
  Sterimol/B4: 9.93815  Sterimol/L: 16.383 
 
 Surface and Volume Properties
  Accessible surface: 682.732  Positive charged surface: 378.018  Negative charged surface: 304.715  Volume: 394.875
  Hydrophobic surface: 556.617  Hydrophilic surface: 126.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs02033378
IFLAB-ZINC04272873