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IBS-ZINC02213462

 MMsINC code: MMs01804774
Type: Neutral
Formula: C18H24N4O2
SMILES:   O(CC)c1cc2c3ncnc(NCCCOC(C)C)c3[nH]c2cc1
InChI:   InChI=1/C18H24N4O2/c1-4-23-13-6-7-15-14(10-13)16-17(22-15)18(21-11-20-16)19-8-5-9-24-12(2)3/h6-7,10-12,22H,4-5,8-9H2,1-3H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -3.87726  SlogP: 3.7368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014298  Sterimol/B1: 3.25102  Sterimol/B2: 3.40729  Sterimol/B3: 3.91481
  Sterimol/B4: 6.06648  Sterimol/L: 22.3467 
 
 Surface and Volume Properties
  Accessible surface: 653.739  Positive charged surface: 475.555  Negative charged surface: 172.648  Volume: 328.875
  Hydrophobic surface: 468.219  Hydrophilic surface: 185.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.