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ENAMINE-ZINC02651248

 MMsINC code: MMs01275561
Type: Neutral
Formula: C26H40N2O2
SMILES:   O(CC(O)CNCCN(C(C)C)C(C)C)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C26H40N2O2/c1-20(2)28(21(3)4)17-16-27-18-24(29)19-30-25-14-12-23(13-15-25)26(5,6)22-10-8-7-9-11-22/h7-15,20-21,24,27,29H,16-19H2,1-6H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.618 g/mol  logS: -5.35321  SlogP: 4.4606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297064  Sterimol/B1: 2.8566  Sterimol/B2: 4.30724  Sterimol/B3: 4.89024
  Sterimol/B4: 4.89904  Sterimol/L: 23.5487 
 
 Surface and Volume Properties
  Accessible surface: 779.408  Positive charged surface: 534.519  Negative charged surface: 244.889  Volume: 448.125
  Hydrophobic surface: 615.596  Hydrophilic surface: 163.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01275562
ENAMINE-ZINC02651248