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CHEMDIV-ZINC06932632

 MMsINC code: MMs01064090
Type: Neutral
Formula: C21H27N6+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2n3CCCCCc3nc12)Cc1ccccc1
InChI:   InChI=1/C21H26N6/c1-3-7-17(8-4-1)15-25-11-13-26(14-12-25)20-19-21(23-16-22-20)27-10-6-2-5-9-18(27)24-19/h1,3-4,7-8,16H,2,5-6,9-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.489 g/mol  logS: -4.01586  SlogP: 1.99057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042885  Sterimol/B1: 2.38314  Sterimol/B2: 3.33843  Sterimol/B3: 4.04504
  Sterimol/B4: 8.69375  Sterimol/L: 17.7661 
 
 Surface and Volume Properties
  Accessible surface: 646.438  Positive charged surface: 521.452  Negative charged surface: 124.987  Volume: 368.5
  Hydrophobic surface: 548.337  Hydrophilic surface: 98.101
 
 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


MMs01064091
CHEMDIV-ZINC06932632