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NANOSIN-ZINC04661564

 MMsINC code: MMs02209123
Type: Ionized
Formula: C19H23N4O5+
SMILES:   o1cccc1\C=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)\C(=O)NCCC[NH+](C)
C
InChI:   InChI=1/C19H22N4O5/c1-22(2)11-4-10-20-19(25)17(13-16-5-3-12-28-16)21-18(24)14-6-8-15(9-7-14)23(26)27/h3,5-9,12-13H,4,10-11H2,1-2H3,(H,20,25)(H,21,24)/p+1/b17-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.416 g/mol  logS: -4.65992  SlogP: 0.6095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057232  Sterimol/B1: 2.56301  Sterimol/B2: 2.86503  Sterimol/B3: 3.95672
  Sterimol/B4: 12.4752  Sterimol/L: 16.7071 
 
 Surface and Volume Properties
  Accessible surface: 679.094  Positive charged surface: 422.098  Negative charged surface: 256.996  Volume: 367.375
  Hydrophobic surface: 480.425  Hydrophilic surface: 198.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs02209122
NANOSIN-ZINC04661564