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IFLAB-ZINC04272873

 MMsINC code: MMs02033378
Type: Ionized
Formula: C23H25N4O4+
SMILES:   o1cccc1C([NH+]1CCN(CC1)c1ccccc1)CNC(=O)c1ccc([N+](=O)[O-])cc
1
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)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.477 g/mol  logS: -5.5848  SlogP: 2.1595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116945  Sterimol/B1: 3.76849  Sterimol/B2: 4.59711  Sterimol/B3: 4.84868
  Sterimol/B4: 8.36236  Sterimol/L: 19.3364 
 
 Surface and Volume Properties
  Accessible surface: 684.444  Positive charged surface: 407.257  Negative charged surface: 277.187  Volume: 404
  Hydrophobic surface: 562.274  Hydrophilic surface: 122.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02033377
IFLAB-ZINC04272873