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PUBCHEM-ZINC05568007

 MMsINC code: MMs03309100
Type: Neutral
Formula: C22H28N2O2
SMILES:   O(C)c1ccc(cc1)-c1n(c2c(c1)cccc2)CC(O)CN(CC)CC
InChI:   InChI=1/C22H28N2O2/c1-4-23(5-2)15-19(25)16-24-21-9-7-6-8-18(21)14-22(24)17-10-12-20(26-3)13-11-17/h6-14,19,25H,4-5,15-16H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -4.36412  SlogP: 4.286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115253  Sterimol/B1: 2.1201  Sterimol/B2: 2.43868  Sterimol/B3: 5.35032
  Sterimol/B4: 11.5499  Sterimol/L: 13.9813 
 
 Surface and Volume Properties
  Accessible surface: 633.465  Positive charged surface: 419.438  Negative charged surface: 207.789  Volume: 368.5
  Hydrophobic surface: 552.285  Hydrophilic surface: 81.18
 
 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


MMs03309101
PUBCHEM-ZINC05568007