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NCID-ZINC01723398

 MMsINC code: MMs02347684
Type: Ionized
Formula: C24H27N2O3-
SMILES:   Oc1cc(\N=C\c2ccc(N3CCC4(CCCCC4)CC3)cc2)ccc1C(=O)[O-]
InChI:   InChI=1/C24H28N2O3/c27-22-16-19(6-9-21(22)23(28)29)25-17-18-4-7-20(8-5-18)26-14-12-24(13-15-26)10-2-1-3-11-24/h4-9,16-17,27H,1-3,10-15H2,(H,28,29)/p-1/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -6.33314  SlogP: 4.057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375856  Sterimol/B1: 2.49326  Sterimol/B2: 2.79325  Sterimol/B3: 4.45433
  Sterimol/B4: 5.22619  Sterimol/L: 22.3807 
 
 Surface and Volume Properties
  Accessible surface: 676.625  Positive charged surface: 442.158  Negative charged surface: 234.466  Volume: 390.625
  Hydrophobic surface: 538.867  Hydrophilic surface: 137.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02347683
NCID-ZINC01723398