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NCID-ZINC04683515

 MMsINC code: MMs02393092
Type: Neutral
Formula: C26H44N2O
SMILES:   O(C(CN(C)C)C)c1ccc(cc1)CN(C(CCC=1C(CCCC=1C)(C)C)C)C
InChI:   InChI=1/C26H44N2O/c1-20-10-9-17-26(4,5)25(20)16-11-21(2)28(8)19-23-12-14-24(15-13-23)29-22(3)18-27(6)7/h12-15,21-22H,9-11,16-19H2,1-8H3/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.651 g/mol  logS: -5.38898  SlogP: 6.409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665026  Sterimol/B1: 2.78598  Sterimol/B2: 3.76783  Sterimol/B3: 5.2348
  Sterimol/B4: 7.77699  Sterimol/L: 18.3192 
 
 Surface and Volume Properties
  Accessible surface: 748.321  Positive charged surface: 590.423  Negative charged surface: 157.898  Volume: 452.25
  Hydrophobic surface: 666.708  Hydrophilic surface: 81.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02393093
NCID-ZINC04683515