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NIH-ZINC04040736

 MMsINC code: MMs02528682
Type: Ionized
Formula: C26H29N2O5+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(/O)\c2ccccc2)\C(=O)C1=O)c1cc(OCC=C
)ccc1
InChI:   InChI=1/C26H28N2O5/c1-2-15-33-21-10-6-9-20(18-21)23-22(24(29)19-7-4-3-5-8-19)25(30)26(31)28(23)12-11-27-13-16-32-17-14-27/h2-10,18,23,29H,1,11-17H2/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)=121.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.527 g/mol  logS: -4.57419  SlogP: 1.6837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188746  Sterimol/B1: 2.097  Sterimol/B2: 4.78964  Sterimol/B3: 6.30461
  Sterimol/B4: 12.2984  Sterimol/L: 15.8217 
 
 Surface and Volume Properties
  Accessible surface: 745.122  Positive charged surface: 502.793  Negative charged surface: 242.329  Volume: 443.75
  Hydrophobic surface: 526.735  Hydrophilic surface: 218.387
 
 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:


MMs02528675
NIH-ZINC04040736