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NCID-ZINC01679462

 MMsINC code: MMs02314042
Type: Neutral
Formula: C23H30N2O4
SMILES:   O1CCN(CC1)Cc1cc(OCc2ccccc2)cc(CN2CCOCC2)c1O
InChI:   InChI=1/C23H30N2O4/c26-23-20(16-24-6-10-27-11-7-24)14-22(29-18-19-4-2-1-3-5-19)15-21(23)17-25-8-12-28-13-9-25/h1-5,14-15,26H,6-13,16-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -3.16707  SlogP: 3.4348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104229  Sterimol/B1: 3.43348  Sterimol/B2: 3.6381  Sterimol/B3: 3.74679
  Sterimol/B4: 10.9718  Sterimol/L: 17.1112 
 
 Surface and Volume Properties
  Accessible surface: 706.042  Positive charged surface: 548.579  Negative charged surface: 157.463  Volume: 399.375
  Hydrophobic surface: 627.821  Hydrophilic surface: 78.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs02314043
NCID-ZINC01679462