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PUBCHEM-ZINC05625252

 MMsINC code: MMs03327895
Type: Neutral
Formula: C18H24N4O2
SMILES:   OC(=O)c1cc2ncnc(NC3CC(NC(C3)(C)C)(C)C)c2cc1
InChI:   InChI=1/C18H24N4O2/c1-17(2)8-12(9-18(3,4)22-17)21-15-13-6-5-11(16(23)24)7-14(13)19-10-20-15/h5-7,10,12,22H,8-9H2,1-4H3,(H,23,24)(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -3.8397  SlogP: 3.0491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992478  Sterimol/B1: 2.21669  Sterimol/B2: 3.8266  Sterimol/B3: 4.69491
  Sterimol/B4: 7.42829  Sterimol/L: 16.1814 
 
 Surface and Volume Properties
  Accessible surface: 580.971  Positive charged surface: 390.552  Negative charged surface: 184.808  Volume: 320.75
  Hydrophobic surface: 339.748  Hydrophilic surface: 241.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.