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PUBCHEM-ZINC05576066

 MMsINC code: MMs03311854
Type: Neutral
Formula: C24H32N2O3
SMILES:   O(C)c1ccc(cc1)C(=O)CCN1CCN(CC1)C(OCC)Cc1ccccc1
InChI:   InChI=1/C24H32N2O3/c1-3-29-24(19-20-7-5-4-6-8-20)26-17-15-25(16-18-26)14-13-23(27)21-9-11-22(28-2)12-10-21/h4-12,24H,3,13-19H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.531 g/mol  logS: -3.74666  SlogP: 3.49087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084818  Sterimol/B1: 2.1142  Sterimol/B2: 3.9438  Sterimol/B3: 5.75097
  Sterimol/B4: 7.93811  Sterimol/L: 20.9932 
 
 Surface and Volume Properties
  Accessible surface: 738.779  Positive charged surface: 534.126  Negative charged surface: 204.653  Volume: 411
  Hydrophobic surface: 670.513  Hydrophilic surface: 68.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03311855
PUBCHEM-ZINC05576066