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ASINEX-ZINC04149318

 MMsINC code: MMs00310845
Type: Neutral
Formula: C18H27N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)C(C(=O)C)C)CN1CCCCC1C)C
InChI:   InChI=1/C18H27N5O3/c1-11-8-6-7-9-22(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)=31.1978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -2.13888  SlogP: 2.4112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20459  Sterimol/B1: 2.76125  Sterimol/B2: 4.37498  Sterimol/B3: 6.32194
  Sterimol/B4: 7.20363  Sterimol/L: 14.9966 
 
 Surface and Volume Properties
  Accessible surface: 598.496  Positive charged surface: 458.488  Negative charged surface: 140.008  Volume: 349.625
  Hydrophobic surface: 465.697  Hydrophilic surface: 132.799
 
 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


MMs00310846
ASINEX-ZINC04149318