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MDPI-ZINC03846125

 MMsINC code: MMs02179576
Type: Neutral
Formula: C27H30N2O3
SMILES:   Oc1ccc2c(cccc2)c1N=Nc1ccc(cc1)C(OCC1(CCC(C)C1(C)C)C)=O
InChI:   InChI=1/C27H30N2O3/c1-18-15-16-27(4,26(18,2)3)17-32-25(31)20-9-12-21(13-10-20)28-29-24-22-8-6-5-7-19(22)11-14-23(24)30/h5-14,18,30H,15-17H2,1-4H3/b29-28+/t18-,27-/m0/s1

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Potential Energy
Epot(MMFF94)=170.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.548 g/mol  logS: -8.58192  SlogP: 7.58  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033142  Sterimol/B1: 2.35927  Sterimol/B2: 5.57258  Sterimol/B3: 5.58058
  Sterimol/B4: 6.03883  Sterimol/L: 20.4077 
 
 Surface and Volume Properties
  Accessible surface: 722.26  Positive charged surface: 427.428  Negative charged surface: 284.544  Volume: 431.375
  Hydrophobic surface: 589.21  Hydrophilic surface: 133.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.