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IBS-ZINC05451086

 MMsINC code: MMs01947831
Type: Neutral
Formula: C18H24N4O3
SMILES:   O=C1N=C(NC(C1C(OCC)=O)c1ccccc1)N1CCN(CC1)C
InChI:   InChI=1/C18H24N4O3/c1-3-25-17(24)14-15(13-7-5-4-6-8-13)19-18(20-16(14)23)22-11-9-21(2)10-12-22/h4-8,14-15H,3,9-12H2,1-2H3,(H,19,20,23)/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -2.43575  SlogP: 0.7357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970686  Sterimol/B1: 2.26274  Sterimol/B2: 3.54621  Sterimol/B3: 4.36193
  Sterimol/B4: 8.54138  Sterimol/L: 17.0552 
 
 Surface and Volume Properties
  Accessible surface: 592.181  Positive charged surface: 459.008  Negative charged surface: 133.173  Volume: 329.875
  Hydrophobic surface: 482.529  Hydrophilic surface: 109.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01947832
IBS-ZINC05451086