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CHEMDIV-ZINC06781674

 MMsINC code: MMs01021930
Type: Neutral
Formula: C21H29N6+
SMILES:   [NH+]1(CCCCC1)C1CCN(CC1)c1nc2n(c3c(c2nn1)cccc3)CC
InChI:   InChI=1/C21H28N6/c1-2-27-18-9-5-4-8-17(18)19-20(27)22-21(24-23-19)26-14-10-16(11-15-26)25-12-6-3-7-13-25/h4-5,8-9,16H,2-3,6-7,10-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.505 g/mol  logS: -5.08084  SlogP: 2.3034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691034  Sterimol/B1: 2.50283  Sterimol/B2: 4.36831  Sterimol/B3: 4.42218
  Sterimol/B4: 7.67794  Sterimol/L: 18.9318 
 
 Surface and Volume Properties
  Accessible surface: 647.364  Positive charged surface: 484.724  Negative charged surface: 157.233  Volume: 372.875
  Hydrophobic surface: 543.137  Hydrophilic surface: 104.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01021931
CHEMDIV-ZINC06781674