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IBS-ZINC06764631

 MMsINC code: MMs01972077
Type: Neutral
Formula: C18H22N4O3
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2)N2CCN(CC2)CCO)C1
InChI:   InChI=1/C18H22N4O3/c23-8-7-21-3-5-22(6-4-21)18-19-12-14-15(20-18)10-13(11-16(14)24)17-2-1-9-25-17/h1-2,9,12-13,23H,3-8,10-11H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.399 g/mol  logS: -2.6402  SlogP: 1.09657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449925  Sterimol/B1: 2.21547  Sterimol/B2: 3.55746  Sterimol/B3: 3.65904
  Sterimol/B4: 7.51599  Sterimol/L: 17.8036 
 
 Surface and Volume Properties
  Accessible surface: 600.104  Positive charged surface: 447.915  Negative charged surface: 152.189  Volume: 321.75
  Hydrophobic surface: 474.108  Hydrophilic surface: 125.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01972078
IBS-ZINC06764631