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NCID-ZINC01607907

 MMsINC code: MMs02259526
Type: Neutral
Formula: C21H28N2O3
SMILES:   O(c1ccc(cc1)C(=O)C(CN(C)C)CN(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C21H28N2O3/c1-22(2)14-17(15-23(3)4)21(24)16-6-8-19(9-7-16)26-20-12-10-18(25-5)11-13-20/h6-13,17H,14-15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.07514  SlogP: 3.4096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874841  Sterimol/B1: 2.36775  Sterimol/B2: 3.82156  Sterimol/B3: 4.9359
  Sterimol/B4: 9.57617  Sterimol/L: 16.7754 
 
 Surface and Volume Properties
  Accessible surface: 654.498  Positive charged surface: 520.987  Negative charged surface: 133.511  Volume: 368.125
  Hydrophobic surface: 622.45  Hydrophilic surface: 32.048
 
 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


MMs02259527
NCID-ZINC01607907