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NCID-ZINC04409614

 MMsINC code: MMs02385434
Type: Neutral
Formula: C30H40N2O2
SMILES:   O=C(CCCCCCCCC(=O)CN1CCc2c(C1)cccc2)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C30H40N2O2/c33-29(23-31-19-17-25-11-7-9-13-27(25)21-31)15-5-3-1-2-4-6-16-30(34)24-32-20-18-26-12-8-10-14-28(26)22-32/h7-14H,1-6,15-24H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.662 g/mol  logS: -6.18082  SlogP: 5.89474  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0200514  Sterimol/B1: 2.60575  Sterimol/B2: 3.06309  Sterimol/B3: 4.48176
  Sterimol/B4: 6.51911  Sterimol/L: 28.493 
 
 Surface and Volume Properties
  Accessible surface: 879.924  Positive charged surface: 647.743  Negative charged surface: 232.181  Volume: 494.75
  Hydrophobic surface: 825.779  Hydrophilic surface: 54.145
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02385435
NCID-ZINC04409614