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AURORAFEINCHEMIE-ZINC04027199

 MMsINC code: MMs00462069
Type: Neutral
Formula: C24H32N2O4
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCC(C)C)=CC=3)C(NC)CCc2cc1OC
InChI:   InChI=1/C24H32N2O4/c1-14(2)13-26-19-10-8-16-17(12-20(19)27)18(25-3)9-7-15-11-21(28-4)23(29-5)24(30-6)22(15)16/h8,10-12,14,18,25H,7,9,13H2,1-6H3,(H,26,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.53 g/mol  logS: -4.24223  SlogP: 3.26857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10496  Sterimol/B1: 3.96994  Sterimol/B2: 4.85715  Sterimol/B3: 6.65007
  Sterimol/B4: 6.68008  Sterimol/L: 18.4203 
 
 Surface and Volume Properties
  Accessible surface: 705.196  Positive charged surface: 574.912  Negative charged surface: 130.284  Volume: 415.75
  Hydrophobic surface: 590.221  Hydrophilic surface: 114.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00462070
AURORAFEINCHEMIE-ZINC04027199