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ASINEX-ZINC04969416

 MMsINC code: MMs00418444
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2531 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: 0.0815844  Sterimol/B1: 2.44981  Sterimol/B2: 3.1427  Sterimol/B3: 4.95269
  Sterimol/B4: 6.6098  Sterimol/L: 16.9012 
 
 Surface and Volume Properties
  Accessible surface: 566.449  Positive charged surface: 468.162  Negative charged surface: 98.2868  Volume: 301
  Hydrophobic surface: 463.137  Hydrophilic surface: 103.312
 
 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


MMs00418445
ASINEX-ZINC04969416