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PUBCHEM-ZINC00762983

 MMsINC code: MMs02737957
Type: Neutral
Formula: C23H26N2O2
SMILES:   O1CCN(CC1)C(c1c2c(ccc1O)cccc2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H26N2O2/c1-24(2)19-10-7-18(8-11-19)23(25-13-15-27-16-14-25)22-20-6-4-3-5-17(20)9-12-21(22)26/h3-12,23,26H,13-16H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -4.75905  SlogP: 4.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216928  Sterimol/B1: 3.63923  Sterimol/B2: 4.05698  Sterimol/B3: 5.84706
  Sterimol/B4: 8.20055  Sterimol/L: 13.968 
 
 Surface and Volume Properties
  Accessible surface: 605.966  Positive charged surface: 453.944  Negative charged surface: 145.364  Volume: 368.25
  Hydrophobic surface: 572.196  Hydrophilic surface: 33.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02737958
PUBCHEM-ZINC00762983