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NCID-ZINC05698973

 MMsINC code: MMs02486046
Type: Neutral
Formula: C22H39N3O
SMILES:   O=C(NCC(CCN(CC)CC)(CCN(CC)CC)c1ccccc1)C
InChI:   InChI=1/C22H39N3O/c1-6-24(7-2)17-15-22(19-23-20(5)26,16-18-25(8-3)9-4)21-13-11-10-12-14-21/h10-14H,6-9,15-19H2,1-5H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.574 g/mol  logS: -2.85712  SlogP: 3.5243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180188  Sterimol/B1: 4.14692  Sterimol/B2: 4.89797  Sterimol/B3: 5.34062
  Sterimol/B4: 8.37743  Sterimol/L: 14.7001 
 
 Surface and Volume Properties
  Accessible surface: 686.183  Positive charged surface: 488.099  Negative charged surface: 198.084  Volume: 405.125
  Hydrophobic surface: 559.66  Hydrophilic surface: 126.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02486047
NCID-ZINC05698973