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ASINEX-ZINC04969321

 MMsINC code: MMs00418332
Type: Neutral
Formula: C13H27N3O
SMILES:   O=C(N1CCC(CC1)C)C(NCCN(C)C)C
InChI:   InChI=1/C13H27N3O/c1-11-5-8-16(9-6-11)13(17)12(2)14-7-10-15(3)4/h11-12,14H,5-10H2,1-4H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.379 g/mol  logS: -0.91853  SlogP: 0.7846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844885  Sterimol/B1: 2.26328  Sterimol/B2: 3.39949  Sterimol/B3: 3.85525
  Sterimol/B4: 6.69388  Sterimol/L: 15.8772 
 
 Surface and Volume Properties
  Accessible surface: 521.457  Positive charged surface: 442.158  Negative charged surface: 79.2987  Volume: 266.375
  Hydrophobic surface: 435.397  Hydrophilic surface: 86.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00418333
ASINEX-ZINC04969321