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CHEMBLOCK-ZINC02513593

 MMsINC code: MMs00532742
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C)c1c(cccc1OC)CNCCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C21H26N2O3/c1-14-17(18-12-16(24-2)8-9-19(18)23-14)10-11-22-13-15-6-5-7-20(25-3)21(15)26-4/h5-9,12,22-23H,10-11,13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.70918  SlogP: 4.10079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03515  Sterimol/B1: 2.2659  Sterimol/B2: 2.87233  Sterimol/B3: 4.18835
  Sterimol/B4: 9.39353  Sterimol/L: 18.8052 
 
 Surface and Volume Properties
  Accessible surface: 668.206  Positive charged surface: 504.903  Negative charged surface: 158.308  Volume: 362
  Hydrophobic surface: 595.981  Hydrophilic surface: 72.225
 
 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


MMs00532743
CHEMBLOCK-ZINC02513593