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PUBCHEM-ZINC05674579

 MMsINC code: MMs03343431
Type: Neutral
Formula: C18H26N4O2
SMILES:   OC(=O)C(Nc1nc(nc2c1cccc2)CCN(C)C)C(CC)C
InChI:   InChI=1/C18H26N4O2/c1-5-12(2)16(18(23)24)21-17-13-8-6-7-9-14(13)19-15(20-17)10-11-22(3)4/h6-9,12,16H,5,10-11H2,1-4H3,(H,23,24)(H,19,20,21)/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.432 g/mol  logS: -3.24869  SlogP: 2.64507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835815  Sterimol/B1: 2.45943  Sterimol/B2: 2.83246  Sterimol/B3: 4.80061
  Sterimol/B4: 10.1902  Sterimol/L: 14.9879 
 
 Surface and Volume Properties
  Accessible surface: 612.609  Positive charged surface: 444.127  Negative charged surface: 163.721  Volume: 336.25
  Hydrophobic surface: 473.197  Hydrophilic surface: 139.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.