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PUBCHEM-ZINC03739811

 MMsINC code: MMs03066037
Type: Neutral
Formula: C21H26N2O2
SMILES:   O(C)c1c(cccc1OC)-c1[nH]c2c(cccc2C)c1CCCCN
InChI:   InChI=1/C21H26N2O2/c1-14-8-6-10-15-16(9-4-5-13-22)20(23-19(14)15)17-11-7-12-18(24-2)21(17)25-3/h6-8,10-12,23H,4-5,9,13,22H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.451 g/mol  logS: -4.46112  SlogP: 4.44189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167184  Sterimol/B1: 2.29919  Sterimol/B2: 2.85994  Sterimol/B3: 5.75126
  Sterimol/B4: 11.7191  Sterimol/L: 14.8738 
 
 Surface and Volume Properties
  Accessible surface: 633.547  Positive charged surface: 473.894  Negative charged surface: 155.741  Volume: 350.25
  Hydrophobic surface: 538.969  Hydrophilic surface: 94.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03066038
PUBCHEM-ZINC03739811