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NCID-ZINC04411126

 MMsINC code: MMs02385800
Type: Neutral
Formula: C30H44N2O2
SMILES:   OC(CCCCCCCCC(O)CN1CCc2c(C1)cccc2)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C30H44N2O2/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/h7-14,29-30,33-34H,1-6,15-24H2/t29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.694 g/mol  logS: -5.75274  SlogP: 5.47834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263991  Sterimol/B1: 2.72024  Sterimol/B2: 2.96075  Sterimol/B3: 5.35499
  Sterimol/B4: 6.12116  Sterimol/L: 28.9181 
 
 Surface and Volume Properties
  Accessible surface: 900.565  Positive charged surface: 666.943  Negative charged surface: 233.623  Volume: 501.25
  Hydrophobic surface: 815.299  Hydrophilic surface: 85.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02385801
NCID-ZINC04411126