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ASINEX-ZINC04370711

 MMsINC code: MMs00327637
Type: Neutral
Formula: C18H29N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C)C)CN1CC(CC(C1)C)C)C
InChI:   InChI=1/C18H29N5O2/c1-11(2)23-14(10-22-8-12(3)7-13(4)9-22)19-16-15(23)17(24)21(6)18(25)20(16)5/h11-13H,7-10H2,1-6H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.463 g/mol  logS: -2.20371  SlogP: 2.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116414  Sterimol/B1: 2.35743  Sterimol/B2: 2.54443  Sterimol/B3: 5.36475
  Sterimol/B4: 8.67576  Sterimol/L: 15.8757 
 
 Surface and Volume Properties
  Accessible surface: 600.015  Positive charged surface: 477.521  Negative charged surface: 122.495  Volume: 348
  Hydrophobic surface: 446.674  Hydrophilic surface: 153.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00327638
ASINEX-ZINC04370711