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PUBCHEM-ZINC03690226

 MMsINC code: MMs03043489
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(C)c1cccc(OC)c1-c1[nH]c2c(cccc2)c1CCCCN
InChI:   InChI=1/C20H24N2O2/c1-23-17-11-7-12-18(24-2)19(17)20-15(9-5-6-13-21)14-8-3-4-10-16(14)22-20/h3-4,7-8,10-12,22H,5-6,9,13,21H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0224 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: 0.381133  Sterimol/B1: 2.18291  Sterimol/B2: 5.16932  Sterimol/B3: 7.79397
  Sterimol/B4: 7.95067  Sterimol/L: 13.5895 
 
 Surface and Volume Properties
  Accessible surface: 609.077  Positive charged surface: 452.618  Negative charged surface: 151.624  Volume: 336.875
  Hydrophobic surface: 514.589  Hydrophilic surface: 94.488
 
 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


MMs03043490
PUBCHEM-ZINC03690226