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PUBCHEM-ZINC03686933

 MMsINC code: MMs03041722
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(C)c1cc(ccc1)-c1[nH]c2c(cc(OC)cc2)c1CCCCN
InChI:   InChI=1/C20H24N2O2/c1-23-15-7-5-6-14(12-15)20-17(8-3-4-11-21)18-13-16(24-2)9-10-19(18)22-20/h5-7,9-10,12-13,22H,3-4,8,11,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -4.30065  SlogP: 4.13347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790786  Sterimol/B1: 2.31998  Sterimol/B2: 2.74047  Sterimol/B3: 5.1939
  Sterimol/B4: 10.0789  Sterimol/L: 17.1104 
 
 Surface and Volume Properties
  Accessible surface: 619.76  Positive charged surface: 460.242  Negative charged surface: 154.272  Volume: 333.625
  Hydrophobic surface: 509.992  Hydrophilic surface: 109.768
 
 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


MMs03041723
PUBCHEM-ZINC03686933