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IBS-ZINC04794728

 MMsINC code: MMs01894059
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)=452.693 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: 0.295831  Sterimol/B1: 2.80478  Sterimol/B2: 2.87027  Sterimol/B3: 4.96345
  Sterimol/B4: 8.32856  Sterimol/L: 11.8017 
 
 Surface and Volume Properties
  Accessible surface: 536.365  Positive charged surface: 405.571  Negative charged surface: 130.794  Volume: 366.125
  Hydrophobic surface: 410.152  Hydrophilic surface: 126.213
 
 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


MMs01894060
IBS-ZINC04794728