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CHEMBRIDGE-ZINC02489947

 MMsINC code: MMs00710743
Type: Neutral
Formula: C22H35N3O
SMILES:   O(C)c1ccc2c(cccc2)c1CN(CCCN(C)C)CCCN(C)C
InChI:   InChI=1/C22H35N3O/c1-23(2)14-8-16-25(17-9-15-24(3)4)18-21-20-11-7-6-10-19(20)12-13-22(21)26-5/h6-7,10-13H,8-9,14-18H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.542 g/mol  logS: -3.38391  SlogP: 3.8202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751044  Sterimol/B1: 2.9629  Sterimol/B2: 3.90385  Sterimol/B3: 4.02596
  Sterimol/B4: 10.0542  Sterimol/L: 15.3636 
 
 Surface and Volume Properties
  Accessible surface: 668.322  Positive charged surface: 552.576  Negative charged surface: 105.429  Volume: 395.125
  Hydrophobic surface: 656.645  Hydrophilic surface: 11.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00710744
CHEMBRIDGE-ZINC02489947