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ASINEX-ZINC04969417

 MMsINC code: MMs00418446
Type: Neutral
Formula: C15H31N3O
SMILES:   O=C(N1CC(CC(C1)C)C)C(NCCCN(C)C)C
InChI:   InChI=1/C15H31N3O/c1-12-9-13(2)11-18(10-12)15(19)14(3)16-7-6-8-17(4)5/h12-14,16H,6-11H2,1-5H3/t12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.433 g/mol  logS: -1.00862  SlogP: 1.4207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108872  Sterimol/B1: 2.29881  Sterimol/B2: 2.77672  Sterimol/B3: 6.0501
  Sterimol/B4: 6.33277  Sterimol/L: 16.0006 
 
 Surface and Volume Properties
  Accessible surface: 563.764  Positive charged surface: 468.358  Negative charged surface: 95.4054  Volume: 304.875
  Hydrophobic surface: 465.44  Hydrophilic surface: 98.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00418447
ASINEX-ZINC04969417