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IBS-ZINC00074323

 MMsINC code: MMs01729413
Type: Neutral
Formula: C18H21N5O
SMILES:   O1CCCC1CNc1ncnc2n(ncc12)-c1ccc(cc1C)C
InChI:   InChI=1/C18H21N5O/c1-12-5-6-16(13(2)8-12)23-18-15(10-22-23)17(20-11-21-18)19-9-14-4-3-7-24-14/h5-6,8,10-11,14H,3-4,7,9H2,1-2H3,(H,19,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -4.48996  SlogP: 3.02324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033457  Sterimol/B1: 3.48492  Sterimol/B2: 3.56549  Sterimol/B3: 4.05697
  Sterimol/B4: 5.26827  Sterimol/L: 19.3251 
 
 Surface and Volume Properties
  Accessible surface: 599.7  Positive charged surface: 442.677  Negative charged surface: 152.669  Volume: 317.125
  Hydrophobic surface: 514.094  Hydrophilic surface: 85.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.