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PUBCHEM-ZINC03613939

 MMsINC code: MMs03022544
Type: Neutral
Formula: C21H29NO2
SMILES:   O(c1ccccc1OC(CN(C(C)C)C(C)C)C)c1ccccc1
InChI:   InChI=1/C21H29NO2/c1-16(2)22(17(3)4)15-18(5)23-20-13-9-10-14-21(20)24-19-11-7-6-8-12-19/h6-14,16-18H,15H2,1-5H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.75191  SlogP: 5.365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192134  Sterimol/B1: 2.4006  Sterimol/B2: 4.27929  Sterimol/B3: 4.80903
  Sterimol/B4: 8.453  Sterimol/L: 14.7618 
 
 Surface and Volume Properties
  Accessible surface: 615.876  Positive charged surface: 387.449  Negative charged surface: 228.427  Volume: 350.125
  Hydrophobic surface: 521.689  Hydrophilic surface: 94.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03022545
PUBCHEM-ZINC03613939