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CHEMBLOCK-ZINC04625757

 MMsINC code: MMs00565598
Type: Ionized
Formula: C20H26N5+
SMILES:   [NH+]1(CCCCC1)Cc1nc2cc(NCc3ncccc3)ccc2n1C
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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.463 g/mol  logS: -2.59076  SlogP: 3.0412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360827  Sterimol/B1: 2.12805  Sterimol/B2: 2.82146  Sterimol/B3: 4.10397
  Sterimol/B4: 8.14262  Sterimol/L: 19.6635 
 
 Surface and Volume Properties
  Accessible surface: 642.3  Positive charged surface: 491.119  Negative charged surface: 151.181  Volume: 351.875
  Hydrophobic surface: 572.774  Hydrophilic surface: 69.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00565596
CHEMBLOCK-ZINC04625757