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ENAMINE-ZINC05072685

 MMsINC code: MMs01583790
Type: Neutral
Formula: C22H33N5P+
SMILES:   P(=Nc1ccccc1)(N(CC)CC)(N(CC)CC)c1n2c([nH+]c1C)C=CC=C2
InChI:   InChI=1/C22H32N5P/c1-6-25(7-2)28(26(8-3)9-4,24-20-15-11-10-12-16-20)22-19(5)23-21-17-13-14-18-27(21)22/h10-18H,6-9H2,1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.515 g/mol  logS: -3.17644  SlogP: 4.88502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.53965  Sterimol/B1: 2.88924  Sterimol/B2: 4.23432  Sterimol/B3: 5.95238
  Sterimol/B4: 8.39058  Sterimol/L: 13.5541 
 
 Surface and Volume Properties
  Accessible surface: 636.37  Positive charged surface: 429.832  Negative charged surface: 206.538  Volume: 422.875
  Hydrophobic surface: 537.028  Hydrophilic surface: 99.342
 
 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


MMs01583791
ENAMINE-ZINC05072685