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PUBCHEM-ZINC02006304

 MMsINC code: MMs02846432
Type: Neutral
Formula: C22H26N2O3
SMILES:   O1CCN(CC1)CCCN1c2c(cccc2)C(OC)(c2ccccc2)C1=O
InChI:   InChI=1/C22H26N2O3/c1-26-22(18-8-3-2-4-9-18)19-10-5-6-11-20(19)24(21(22)25)13-7-12-23-14-16-27-17-15-23/h2-6,8-11H,7,12-17H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.1 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.461 g/mol  logS: -3.90506  SlogP: 2.957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127352  Sterimol/B1: 2.50924  Sterimol/B2: 3.47666  Sterimol/B3: 6.83126
  Sterimol/B4: 7.1693  Sterimol/L: 17.6358 
 
 Surface and Volume Properties
  Accessible surface: 633.365  Positive charged surface: 460.283  Negative charged surface: 173.082  Volume: 364.5
  Hydrophobic surface: 590.481  Hydrophilic surface: 42.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02846433
PUBCHEM-ZINC02006304