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ASINEX-ZINC02284790

 MMsINC code: MMs00267552
Type: Neutral
Formula: C14H23N5O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)C)NCCCC)C
InChI:   InChI=1/C14H23N5O2/c1-5-6-7-15-13-16-11-10(19(13)8-9(2)3)12(20)17-14(21)18(11)4/h9H,5-8H2,1-4H3,(H,15,16)(H,17,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.7121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.371 g/mol  logS: -2.96747  SlogP: 2.3171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530432  Sterimol/B1: 3.0882  Sterimol/B2: 3.40061  Sterimol/B3: 5.94324
  Sterimol/B4: 6.38984  Sterimol/L: 15.1844 
 
 Surface and Volume Properties
  Accessible surface: 554.217  Positive charged surface: 427.755  Negative charged surface: 126.462  Volume: 287.5
  Hydrophobic surface: 356.845  Hydrophilic surface: 197.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.