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CHEMBLOCK-ZINC04629492

 MMsINC code: MMs00567011
Type: Neutral
Formula: C19H23N5O
SMILES:   O1CCN(CC1)Cc1nc2cc(NCc3ncccc3)ccc2n1C
InChI:   InChI=1/C19H23N5O/c1-23-18-6-5-15(21-13-16-4-2-3-7-20-16)12-17(18)22-19(23)14-24-8-10-25-11-9-24/h2-7,12,21H,8-11,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.427 g/mol  logS: -2.15248  SlogP: 3.3046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440175  Sterimol/B1: 2.36261  Sterimol/B2: 2.95034  Sterimol/B3: 4.19898
  Sterimol/B4: 7.76747  Sterimol/L: 19.7731 
 
 Surface and Volume Properties
  Accessible surface: 626.616  Positive charged surface: 482.188  Negative charged surface: 144.429  Volume: 338.625
  Hydrophobic surface: 557.717  Hydrophilic surface: 68.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00567012
CHEMBLOCK-ZINC04629492