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ASINEX-ZINC01776464

 MMsINC code: MMs00256947
Type: Neutral
Formula: C14H23N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CCC(C)C)NCCO)C
InChI:   InChI=1/C14H23N5O3/c1-9(2)5-7-19-10-11(16-13(19)15-6-8-20)17(3)14(22)18(4)12(10)21/h9,20H,5-8H2,1-4H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.26689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.37 g/mol  logS: -2.44341  SlogP: 1.2416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081005  Sterimol/B1: 2.21106  Sterimol/B2: 2.38936  Sterimol/B3: 4.13215
  Sterimol/B4: 10.2686  Sterimol/L: 12.9134 
 
 Surface and Volume Properties
  Accessible surface: 565.56  Positive charged surface: 462.248  Negative charged surface: 103.312  Volume: 295.75
  Hydrophobic surface: 382.299  Hydrophilic surface: 183.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.