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PUBCHEM-ZINC05911563

 MMsINC code: MMs03441191
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)\C=C\c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H28N2O3/c1-18(2)21-7-3-19(4-8-21)6-10-24(27)26-13-11-25(12-14-26)16-20-5-9-22-23(15-20)29-17-28-22/h3-10,15,18H,11-14,16-17H2,1-2H3/b10-6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.20493  SlogP: 4.1627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291559  Sterimol/B1: 2.3288  Sterimol/B2: 2.44445  Sterimol/B3: 4.87588
  Sterimol/B4: 6.15507  Sterimol/L: 22.2864 
 
 Surface and Volume Properties
  Accessible surface: 710.627  Positive charged surface: 492.145  Negative charged surface: 218.482  Volume: 396.875
  Hydrophobic surface: 573.956  Hydrophilic surface: 136.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03441192
PUBCHEM-ZINC05911563