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NCID-ZINC04808237

 MMsINC code: MMs02409207
Type: Neutral
Formula: C28H40N2O2
SMILES:   OC(CN1CCCCC1)c1ccc(cc1)CCc1ccc(cc1)C(O)CN1CCCCC1
InChI:   InChI=1/C28H40N2O2/c31-27(21-29-17-3-1-4-18-29)25-13-9-23(10-14-25)7-8-24-11-15-26(16-12-24)28(32)22-30-19-5-2-6-20-30/h9-16,27-28,31-32H,1-8,17-22H2/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.64 g/mol  logS: -4.7223  SlogP: 4.70134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251064  Sterimol/B1: 2.65004  Sterimol/B2: 2.74927  Sterimol/B3: 4.82089
  Sterimol/B4: 4.91532  Sterimol/L: 26.5875 
 
 Surface and Volume Properties
  Accessible surface: 810.731  Positive charged surface: 592.639  Negative charged surface: 218.092  Volume: 465.625
  Hydrophobic surface: 735.352  Hydrophilic surface: 75.379
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02409208
NCID-ZINC04808237