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PUBCHEM-ZINC02941566

 MMsINC code: MMs02963747
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C)c1cc2c(n(CCCN(C)C)c(C(OCC)=O)c2-c2ccccc2)cc1
InChI:   InChI=1/C23H28N2O3/c1-5-28-23(26)22-21(17-10-7-6-8-11-17)19-16-18(27-4)12-13-20(19)25(22)15-9-14-24(2)3/h6-8,10-13,16H,5,9,14-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.00707  SlogP: 4.7117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930938  Sterimol/B1: 2.48127  Sterimol/B2: 2.48987  Sterimol/B3: 5.35195
  Sterimol/B4: 10.8518  Sterimol/L: 15.4227 
 
 Surface and Volume Properties
  Accessible surface: 678.032  Positive charged surface: 507.147  Negative charged surface: 166.593  Volume: 392.125
  Hydrophobic surface: 620.578  Hydrophilic surface: 57.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02963748
PUBCHEM-ZINC02941566