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ENAMINE-ZINC05072603

 MMsINC code: MMs01583709
Type: Neutral
Formula: C16H30N5P+2
SMILES:   [P+](N(CC)CC)(N(CC)CC)(N)c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C16H29N5P/c1-6-20(7-2)22(17,21(8-3)9-4)16-18-14-12-10-11-13-15(14)19(16)5/h10-13H,6-9,17H2,1-5H3/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.425 g/mol  logS: -2.77678  SlogP: 2.3818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294348  Sterimol/B1: 2.56185  Sterimol/B2: 4.05663  Sterimol/B3: 5.35686
  Sterimol/B4: 9.01467  Sterimol/L: 14.2265 
 
 Surface and Volume Properties
  Accessible surface: 569.431  Positive charged surface: 420.008  Negative charged surface: 149.423  Volume: 347.5
  Hydrophobic surface: 433.013  Hydrophilic surface: 136.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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


MMs01583710
ENAMINE-ZINC05072603