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ENAMINE-ZINC04013517

 MMsINC code: MMs01530598
Type: Neutral
Formula: C18H25N5P+
SMILES:   P(=Nc1ccccc1)(N(C)C)(N(C)C)c1n2c([nH+]c1C)C=CC=C2
InChI:   InChI=1/C18H24N5P/c1-15-18(23-14-10-9-13-17(23)19-15)24(21(2)3,22(4)5)20-16-11-7-6-8-12-16/h6-14H,1-5H3/p+1

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Potential Energy
Epot(MMFF94)=43.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.407 g/mol  logS: -1.8676  SlogP: 3.32462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270226  Sterimol/B1: 2.35987  Sterimol/B2: 4.71265  Sterimol/B3: 4.75528
  Sterimol/B4: 8.23687  Sterimol/L: 15.6637 
 
 Surface and Volume Properties
  Accessible surface: 570.445  Positive charged surface: 425.547  Negative charged surface: 144.898  Volume: 352.375
  Hydrophobic surface: 534.058  Hydrophilic surface: 36.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01530599
ENAMINE-ZINC04013517