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COMGENEX-ZINC00325348

 MMsINC code: MMs01123167
Type: Neutral
Formula: C16H20N4O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)NCC)-c1ccc(cc1)C
InChI:   InChI=1/C16H20N4O2/c1-3-17-16(21)20-10-4-5-13(20)15-18-14(19-22-15)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3,(H,17,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -4.4186  SlogP: 3.00692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482471  Sterimol/B1: 2.56997  Sterimol/B2: 3.3308  Sterimol/B3: 3.67501
  Sterimol/B4: 8.58529  Sterimol/L: 16.7323 
 
 Surface and Volume Properties
  Accessible surface: 576.573  Positive charged surface: 386.069  Negative charged surface: 190.504  Volume: 294
  Hydrophobic surface: 483.789  Hydrophilic surface: 92.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.