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CHEMBLOCK-ZINC02513590

 MMsINC code: MMs00532736
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(CC)c1cccc(CNCCc2c3cc(OC)ccc3[nH]c2C)c1O
InChI:   InChI=1/C21H26N2O3/c1-4-26-20-7-5-6-15(21(20)24)13-22-11-10-17-14(2)23-19-9-8-16(25-3)12-18(17)19/h5-9,12,22-24H,4,10-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.62406  SlogP: 4.18789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232273  Sterimol/B1: 2.28053  Sterimol/B2: 4.13522  Sterimol/B3: 4.8948
  Sterimol/B4: 6.62353  Sterimol/L: 20.0919 
 
 Surface and Volume Properties
  Accessible surface: 671.689  Positive charged surface: 478.079  Negative charged surface: 188.474  Volume: 361.25
  Hydrophobic surface: 552.772  Hydrophilic surface: 118.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00532737
CHEMBLOCK-ZINC02513590