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ASINEX-ZINC04969400

 MMsINC code: MMs00418424
Type: Neutral
Formula: C13H27N3O
SMILES:   O=C(N1CCCCC1)C(NCCCN(C)C)C
InChI:   InChI=1/C13H27N3O/c1-12(14-8-7-9-15(2)3)13(17)16-10-5-4-6-11-16/h12,14H,4-11H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.379 g/mol  logS: -0.60508  SlogP: 0.9287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780372  Sterimol/B1: 1.969  Sterimol/B2: 3.4533  Sterimol/B3: 4.68081
  Sterimol/B4: 6.31645  Sterimol/L: 16.2132 
 
 Surface and Volume Properties
  Accessible surface: 524.234  Positive charged surface: 446.734  Negative charged surface: 77.4999  Volume: 267.5
  Hydrophobic surface: 460.075  Hydrophilic surface: 64.159
 
 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


MMs00418425
ASINEX-ZINC04969400