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NCID-ZINC04808237

 MMsINC code: MMs02409208
Type: Ionized
Formula: C28H42N2O2+2
SMILES:   OC(C[NH+]1CCCCC1)c1ccc(cc1)CCc1ccc(cc1)C(O)C[NH+]1CCCCC1
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/p+2/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.656 g/mol  logS: -4.67352  SlogP: 1.86714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212355  Sterimol/B1: 2.44905  Sterimol/B2: 3.1131  Sterimol/B3: 4.7754
  Sterimol/B4: 5.83997  Sterimol/L: 26.8607 
 
 Surface and Volume Properties
  Accessible surface: 823.343  Positive charged surface: 642.17  Negative charged surface: 181.173  Volume: 474.25
  Hydrophobic surface: 723.763  Hydrophilic surface: 99.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 1
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Parent related molecule:


MMs02409207
NCID-ZINC04808237