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CHEMDIV-ZINC05068561

 MMsINC code: MMs00986931
Type: Neutral
Formula: C19H25N7
SMILES:   n12N=C(NCCCN3CCN(CC3)Cc3ccccc3)C=Cc1nnc2
InChI:   InChI=1/C19H25N7/c1-2-5-17(6-3-1)15-25-13-11-24(12-14-25)10-4-9-20-18-7-8-19-22-21-16-26(19)23-18/h1-3,5-8,16H,4,9-15H2,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.458 g/mol  logS: -2.63098  SlogP: 1.5304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464941  Sterimol/B1: 2.71073  Sterimol/B2: 2.9286  Sterimol/B3: 4.54856
  Sterimol/B4: 7.12558  Sterimol/L: 19.8664 
 
 Surface and Volume Properties
  Accessible surface: 657.876  Positive charged surface: 468.487  Negative charged surface: 189.389  Volume: 352.125
  Hydrophobic surface: 557.377  Hydrophilic surface: 100.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00986932
CHEMDIV-ZINC05068561