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PUBCHEM-ZINC03688718

 MMsINC code: MMs03042698
Type: Neutral
Formula: C24H32N2O2
SMILES:   O(C)c1cc(cc(OC)c1)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CCCCN
InChI:   InChI=1/C24H32N2O2/c1-24(2,3)17-9-10-22-21(14-17)20(8-6-7-11-25)23(26-22)16-12-18(27-4)15-19(13-16)28-5/h9-10,12-15,26H,6-8,11,25H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.532 g/mol  logS: -6.32023  SlogP: 5.43097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931566  Sterimol/B1: 3.94921  Sterimol/B2: 3.97465  Sterimol/B3: 4.84528
  Sterimol/B4: 9.09728  Sterimol/L: 17.2589 
 
 Surface and Volume Properties
  Accessible surface: 709.368  Positive charged surface: 533.966  Negative charged surface: 170.82  Volume: 401.875
  Hydrophobic surface: 547.762  Hydrophilic surface: 161.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03042699
PUBCHEM-ZINC03688718