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PUBCHEM-ZINC06472179

 MMsINC code: MMs03752721
Type: Neutral
Formula: C23H30N2O4
SMILES:   O1C(CC(OC1c1ccc(cc1)CN)CN1CC(O)CC1)c1ccc(cc1)CO
InChI:   InChI=1/C23H30N2O4/c24-12-16-1-7-19(8-2-16)23-28-21(14-25-10-9-20(27)13-25)11-22(29-23)18-5-3-17(15-26)4-6-18/h1-8,20-23,26-27H,9-15,24H2/t20-,21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.12486  SlogP: 2.9734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681426  Sterimol/B1: 2.96685  Sterimol/B2: 3.76353  Sterimol/B3: 4.36464
  Sterimol/B4: 10.7786  Sterimol/L: 17.7915 
 
 Surface and Volume Properties
  Accessible surface: 709.069  Positive charged surface: 518.524  Negative charged surface: 190.545  Volume: 395.625
  Hydrophobic surface: 516.59  Hydrophilic surface: 192.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03752722
PUBCHEM-ZINC06472179