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CHEMBLOCK-ZINC01079324

 MMsINC code: MMs00514767
Type: Neutral
Formula: C23H24N7+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)N(c1ccccc1)c1ccccc1)N1CCCCC1
InChI:   InChI=1/C23H23N7/c1-4-10-19(11-5-1)30(20-12-6-2-7-13-20)23-26-21(28-15-8-3-9-16-28)25-22(27-23)29-17-14-24-18-29/h1-2,4-7,10-14,17-18H,3,8-9,15-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.29613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.494 g/mol  logS: -6.80981  SlogP: 3.9365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929185  Sterimol/B1: 3.07843  Sterimol/B2: 4.73536  Sterimol/B3: 7.00487
  Sterimol/B4: 8.52752  Sterimol/L: 15.5052 
 
 Surface and Volume Properties
  Accessible surface: 682.736  Positive charged surface: 517.139  Negative charged surface: 165.597  Volume: 397.875
  Hydrophobic surface: 535.383  Hydrophilic surface: 147.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs00514768
CHEMBLOCK-ZINC01079324