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PUBCHEM-ZINC03741680

 MMsINC code: MMs03067056
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1[nH]c2c(cc(cc2C)C)c1CCCCN
InChI:   InChI=1/C23H30N2O3/c1-14-10-15(2)21-18(11-14)17(8-6-7-9-24)22(25-21)16-12-19(26-3)23(28-5)20(13-16)27-4/h10-13,25H,6-9,24H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -4.98542  SlogP: 4.75891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19934  Sterimol/B1: 4.51775  Sterimol/B2: 5.68657  Sterimol/B3: 6.03842
  Sterimol/B4: 7.92986  Sterimol/L: 17.0043 
 
 Surface and Volume Properties
  Accessible surface: 704.877  Positive charged surface: 553.188  Negative charged surface: 147.192  Volume: 397.125
  Hydrophobic surface: 602.028  Hydrophilic surface: 102.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03067057
PUBCHEM-ZINC03741680