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CHEMDIV-ZINC06781665

 MMsINC code: MMs01021923
Type: Neutral
Formula: C21H29N6+
SMILES:   [NH+]1(CCN(CC1)c1nc2n(c3c(c2nn1)cccc3)CC)C1CCCCC1
InChI:   InChI=1/C21H28N6/c1-2-27-18-11-7-6-10-17(18)19-20(27)22-21(24-23-19)26-14-12-25(13-15-26)16-8-4-3-5-9-16/h6-7,10-11,16H,2-5,8-9,12-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.505 g/mol  logS: -5.39429  SlogP: 2.3034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420847  Sterimol/B1: 2.53916  Sterimol/B2: 3.49904  Sterimol/B3: 4.28124
  Sterimol/B4: 7.61305  Sterimol/L: 19.788 
 
 Surface and Volume Properties
  Accessible surface: 643.632  Positive charged surface: 482.33  Negative charged surface: 156.611  Volume: 373.25
  Hydrophobic surface: 543.565  Hydrophilic surface: 100.067
 
 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


MMs01021924
CHEMDIV-ZINC06781665