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ASINEX-ZINC00243925

 MMsINC code: MMs00097991
Type: Neutral
Formula: C11H19N3O2
SMILES:   O=C1N(N(C)C)C(=O)CC1N1CCCCC1
InChI:   InChI=1/C11H19N3O2/c1-12(2)14-10(15)8-9(11(14)16)13-6-4-3-5-7-13/h9H,3-8H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.292 g/mol  logS: -0.5001  SlogP: 0.0764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119033  Sterimol/B1: 2.69185  Sterimol/B2: 3.7474  Sterimol/B3: 4.08489
  Sterimol/B4: 4.21403  Sterimol/L: 13.0909 
 
 Surface and Volume Properties
  Accessible surface: 438.017  Positive charged surface: 357.235  Negative charged surface: 80.7819  Volume: 222
  Hydrophobic surface: 374.187  Hydrophilic surface: 63.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00097992
ASINEX-ZINC00243925