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VITASM-ZINC04700163

 MMsINC code: MMs03958136
Type: Neutral
Formula: C22H35N3O4
SMILES:   O1CCN(CC1)CCCNC(=O)C1CCN(CC1)Cc1ccc(OC)cc1OC
InChI:   InChI=1/C22H35N3O4/c1-27-20-5-4-19(21(16-20)28-2)17-25-10-6-18(7-11-25)22(26)23-8-3-9-24-12-14-29-15-13-24/h4-5,16,18H,3,6-15,17H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.539 g/mol  logS: -2.22966  SlogP: 2.0207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627479  Sterimol/B1: 2.29838  Sterimol/B2: 3.97157  Sterimol/B3: 4.60639
  Sterimol/B4: 9.89501  Sterimol/L: 19.8335 
 
 Surface and Volume Properties
  Accessible surface: 752.003  Positive charged surface: 649.926  Negative charged surface: 102.077  Volume: 410.375
  Hydrophobic surface: 679.627  Hydrophilic surface: 72.376
 
 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


MMs03958137
VITASM-ZINC04700163