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NCID-ZINC01723398

 MMsINC code: MMs02347683
Type: Neutral
Formula: C24H28N2O3
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)/b25-17+

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Potential Energy
Epot(MMFF94)=149.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -6.07269  SlogP: 5.3917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268803  Sterimol/B1: 2.43608  Sterimol/B2: 3.08018  Sterimol/B3: 3.83348
  Sterimol/B4: 6.52702  Sterimol/L: 22.2438 
 
 Surface and Volume Properties
  Accessible surface: 683.218  Positive charged surface: 467.526  Negative charged surface: 215.692  Volume: 387.125
  Hydrophobic surface: 523.414  Hydrophilic surface: 159.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02347684
NCID-ZINC01723398