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PUBCHEM-ZINC05377053

 MMsINC code: MMs03250600
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(C)c1c(OC)cc(cc1OC)C1NC(Cc2c1[nH]c1c2cccc1)C
InChI:   InChI=1/C21H24N2O3/c1-12-9-15-14-7-5-6-8-16(14)23-20(15)19(22-12)13-10-17(24-2)21(26-4)18(11-13)25-3/h5-8,10-12,19,22-23H,9H2,1-4H3/t12-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -3.99832  SlogP: 3.91277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295539  Sterimol/B1: 2.13154  Sterimol/B2: 4.13538  Sterimol/B3: 6.53705
  Sterimol/B4: 10.156  Sterimol/L: 14.555 
 
 Surface and Volume Properties
  Accessible surface: 618.302  Positive charged surface: 470.711  Negative charged surface: 142.317  Volume: 349.25
  Hydrophobic surface: 556.843  Hydrophilic surface: 61.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03250601
PUBCHEM-ZINC05377053