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PUBCHEM-ZINC03736758

 MMsINC code: MMs03064187
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(C)c1cc(C(C)(C)C)c(OC)cc1C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C24H30N2O3/c1-24(2,3)18-13-20(28-5)17(12-21(18)29-6)22-23-15(9-10-25-22)16-11-14(27-4)7-8-19(16)26-23/h7-8,11-13,22,25-26H,9-10H2,1-6H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.37724  SlogP: 4.82177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174426  Sterimol/B1: 2.3538  Sterimol/B2: 4.64271  Sterimol/B3: 5.40719
  Sterimol/B4: 8.08481  Sterimol/L: 17.8162 
 
 Surface and Volume Properties
  Accessible surface: 678.927  Positive charged surface: 522.039  Negative charged surface: 150.378  Volume: 398.75
  Hydrophobic surface: 593.376  Hydrophilic surface: 85.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03064188
PUBCHEM-ZINC03736758