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NCID-ZINC01608152

 MMsINC code: MMs02259688
Type: Neutral
Formula: C30H30N2O4
SMILES:   O1C(=NC2(C3(CCCCC3)C(=O)/C(=N/C(=O)c3ccccc3)/C23CCCCC3)C1=O)
c1ccccc1
InChI:   InChI=1/C30H30N2O4/c33-24-23(31-25(34)21-13-5-1-6-14-21)28(17-9-3-10-18-28)30(29(24)19-11-4-12-20-29)27(35)36-26(32-30)22-15-7-2-8-16-22/h1-2,5-8,13-16H,3-4,9-12,17-20H2/b31-23+/t30-/m1/s1

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Potential Energy
Epot(MMFF94)=164.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.58 g/mol  logS: -9.23742  SlogP: 5.4939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219931  Sterimol/B1: 3.10575  Sterimol/B2: 3.18051  Sterimol/B3: 7.59131
  Sterimol/B4: 9.00293  Sterimol/L: 18.4917 
 
 Surface and Volume Properties
  Accessible surface: 718.15  Positive charged surface: 439.601  Negative charged surface: 278.55  Volume: 459.125
  Hydrophobic surface: 653.444  Hydrophilic surface: 64.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.