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NCID-ZINC04808231

 MMsINC code: MMs02409203
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.15 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: 0.0162953  Sterimol/B1: 2.61403  Sterimol/B2: 3.55943  Sterimol/B3: 3.67024
  Sterimol/B4: 4.81576  Sterimol/L: 27.0446 
 
 Surface and Volume Properties
  Accessible surface: 806.883  Positive charged surface: 593.343  Negative charged surface: 213.54  Volume: 469.25
  Hydrophobic surface: 729.248  Hydrophilic surface: 77.635
 
 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


MMs02409204
NCID-ZINC04808231