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IBS-ZINC04794731

 MMsINC code: MMs01894064
Type: Neutral
Formula: C23H30N4O2
SMILES:   OCc1c[nH+]c(C)c([O-])c1CN1C2(C(CC3CCCCC13C#N)CCCC2)C#N
InChI:   InChI=1/C23H30N4O2/c1-16-21(29)20(17(13-28)11-26-16)12-27-22(14-24)8-4-2-6-18(22)10-19-7-3-5-9-23(19,27)15-25/h11,18-19,28-29H,2-10,12-13H2,1H3/t18-,19+,22-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=206.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -3.75346  SlogP: 4.08889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27093  Sterimol/B1: 2.42317  Sterimol/B2: 2.53732  Sterimol/B3: 6.23006
  Sterimol/B4: 8.78151  Sterimol/L: 13.2487 
 
 Surface and Volume Properties
  Accessible surface: 583.359  Positive charged surface: 415.409  Negative charged surface: 167.951  Volume: 380.25
  Hydrophobic surface: 419.836  Hydrophilic surface: 163.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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: no related molecules available.