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PUBCHEM-ZINC06170167

 MMsINC code: MMs03578488
Type: Neutral
Formula: C22H31N3O3
SMILES:   O1CCN(CC1)CCn1cccc1CN1CCc2cc(OC)c(OC)cc2C1
InChI:   InChI=1/C22H31N3O3/c1-26-21-14-18-5-7-24(16-19(18)15-22(21)27-2)17-20-4-3-6-25(20)9-8-23-10-12-28-13-11-23/h3-4,6,14-15H,5,7-13,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.508 g/mol  logS: -1.98838  SlogP: 3.19497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067404  Sterimol/B1: 1.969  Sterimol/B2: 2.71635  Sterimol/B3: 4.95388
  Sterimol/B4: 10.2347  Sterimol/L: 17.7843 
 
 Surface and Volume Properties
  Accessible surface: 678.981  Positive charged surface: 559.967  Negative charged surface: 119.014  Volume: 391
  Hydrophobic surface: 622.325  Hydrophilic surface: 56.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs03578489
PUBCHEM-ZINC06170167