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CHEMBLOCK-ZINC04625757

 MMsINC code: MMs00565597
Type: Tautomer
Formula: C20H27N5+2
SMILES:   [nH+]1c2cc(NCc3ncccc3)ccc2n(C)c1C[NH+]1CCCCC1
InChI:   InChI=1/C20H25N5/c1-24-19-9-8-16(22-14-17-7-3-4-10-21-17)13-18(19)23-20(24)15-25-11-5-2-6-12-25/h3-4,7-10,13,22H,2,5-6,11-12,14-15H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.471 g/mol  logS: -2.56637  SlogP: 2.4603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431444  Sterimol/B1: 2.14422  Sterimol/B2: 3.6118  Sterimol/B3: 4.55803
  Sterimol/B4: 7.85411  Sterimol/L: 19.7565 
 
 Surface and Volume Properties
  Accessible surface: 638.57  Positive charged surface: 505.081  Negative charged surface: 133.489  Volume: 353.75
  Hydrophobic surface: 540.402  Hydrophilic surface: 98.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs00565596
CHEMBLOCK-ZINC04625757