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ENAMINE-ZINC03188479

 MMsINC code: MMs01300262
Type: Neutral
Formula: C22H20N4O3P-
SMILES:   P(=O)([O-])([O-])C([NH2+]Cc1ccccc1)c1cn(nc1-c1cccnc1)-c1cccc
c1
InChI:   InChI=1/C22H21N4O3P/c27-30(28,29)22(24-14-17-8-3-1-4-9-17)20-16-26(19-11-5-2-6-12-19)25-21(20)18-10-7-13-23-15-18/h1-13,15-16,22,24H,14H2,(H2,27,28,29)/p-1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.401 g/mol  logS: -3.51409  SlogP: 0.9019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111922  Sterimol/B1: 3.60384  Sterimol/B2: 5.26843  Sterimol/B3: 5.5307
  Sterimol/B4: 9.53293  Sterimol/L: 16.7086 
 
 Surface and Volume Properties
  Accessible surface: 679.087  Positive charged surface: 358.275  Negative charged surface: 320.813  Volume: 388.875
  Hydrophobic surface: 546.744  Hydrophilic surface: 132.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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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Ions/Tautomers related molecules


MMs01300263
ENAMINE-ZINC03188479