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ASINEX-ZINC04170358

 MMsINC code: MMs00314577
Type: Neutral
Formula: C18H27N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C(=O)C)C)CN1CC(CCC1)C)C
InChI:   InChI=1/C18H27N5O3/c1-11-7-6-8-22(9-11)10-14-19-16-15(23(14)12(2)13(3)24)17(25)21(5)18(26)20(16)4/h11-12H,6-10H2,1-5H3/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -2.01344  SlogP: 2.2687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127011  Sterimol/B1: 3.44752  Sterimol/B2: 4.29071  Sterimol/B3: 5.74139
  Sterimol/B4: 6.15969  Sterimol/L: 15.9445 
 
 Surface and Volume Properties
  Accessible surface: 606.811  Positive charged surface: 473.703  Negative charged surface: 133.108  Volume: 350.25
  Hydrophobic surface: 473.355  Hydrophilic surface: 133.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00314578
ASINEX-ZINC04170358