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NIH-ZINC04041648

 MMsINC code: MMs02529007
Type: Ionized
Formula: C26H31N2O5+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(\O)/c2ccc(OCCC)cc2)\C(=O)C1=O)c1cc
ccc1
InChI:   InChI=1/C26H30N2O5/c1-2-16-33-21-10-8-20(9-11-21)24(29)22-23(19-6-4-3-5-7-19)28(26(31)25(22)30)13-12-27-14-17-32-18-15-27/h3-11,23,29H,2,12-18H2,1H3/p+1/b24-22+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.543 g/mol  logS: -4.60694  SlogP: 1.9077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0632092  Sterimol/B1: 2.87958  Sterimol/B2: 3.16672  Sterimol/B3: 5.45161
  Sterimol/B4: 8.8546  Sterimol/L: 22.123 
 
 Surface and Volume Properties
  Accessible surface: 785.674  Positive charged surface: 559.975  Negative charged surface: 225.699  Volume: 449.5
  Hydrophobic surface: 627.835  Hydrophilic surface: 157.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02529000
NIH-ZINC04041648