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ENAMINE-ZINC05072603

 MMsINC code: MMs01583710
Type: Tautomer
Formula: C16H29N5P+
SMILES:   [P+](N(CC)CC)(N(CC)CC)(N)c1nc2c(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.417 g/mol  logS: -2.80117  SlogP: 2.9627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283086  Sterimol/B1: 2.44266  Sterimol/B2: 4.23651  Sterimol/B3: 4.89884
  Sterimol/B4: 7.84225  Sterimol/L: 13.5716 
 
 Surface and Volume Properties
  Accessible surface: 528.862  Positive charged surface: 376.694  Negative charged surface: 152.167  Volume: 327.25
  Hydrophobic surface: 418.348  Hydrophilic surface: 110.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01583709
ENAMINE-ZINC05072603