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ASINEX-ZINC04888108

 MMsINC code: MMs00394809
Type: Neutral
Formula: C19H37N3O
SMILES:   O=C(NC1CC2N(C(C1)CCC2)CCCC)N(C(C)C)C(C)C
InChI:   InChI=1/C19H37N3O/c1-6-7-11-21-17-9-8-10-18(21)13-16(12-17)20-19(23)22(14(2)3)15(4)5/h14-18H,6-13H2,1-5H3,(H,20,23)/t16-,17+,18-

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Potential Energy
Epot(MMFF94)=53.4506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.525 g/mol  logS: -3.0558  SlogP: 4.0004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136257  Sterimol/B1: 2.52473  Sterimol/B2: 3.8878  Sterimol/B3: 4.67279
  Sterimol/B4: 8.99185  Sterimol/L: 15.3331 
 
 Surface and Volume Properties
  Accessible surface: 614.021  Positive charged surface: 455.848  Negative charged surface: 158.173  Volume: 355.25
  Hydrophobic surface: 492.438  Hydrophilic surface: 121.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00394810
ASINEX-ZINC04888108