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CHEMBLOCK-ZINC04625079

 MMsINC code: MMs00564819
Type: Neutral
Formula: C24H30N2O5
SMILES:   OC=1CC(C\C(=N/C(CC)CO)\C=1C(=O)CCCN1C(=O)c2c(cccc2)C1=O)(C)C
InChI:   InChI=1/C24H30N2O5/c1-4-15(14-27)25-18-12-24(2,3)13-20(29)21(18)19(28)10-7-11-26-22(30)16-8-5-6-9-17(16)23(26)31/h5-6,8-9,15,27,29H,4,7,10-14H2,1-3H3/b25-18+/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=89.6606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.513 g/mol  logS: -4.43671  SlogP: 3.4759  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.071265  Sterimol/B1: 2.08697  Sterimol/B2: 3.01141  Sterimol/B3: 6.29681
  Sterimol/B4: 8.10614  Sterimol/L: 19.2798 
 
 Surface and Volume Properties
  Accessible surface: 718.512  Positive charged surface: 458.924  Negative charged surface: 259.588  Volume: 414.75
  Hydrophobic surface: 482.322  Hydrophilic surface: 236.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00564821
CHEMBLOCK-ZINC04625079


MMs00564820
CHEMBLOCK-ZINC04625079