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FDA-ZINC03830746

 MMsINC code: MMs01726666
Type: Ionized
Formula: C29H42N2O4+2
SMILES:   O(C)c1cc2c(cc1OC)CC[NH2+]C2CC1CC2[NH+](CC1CC)CCc1cc(OC)c(OC)
cc12
InChI:   InChI=1/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/p+2/t18-,21+,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.665 g/mol  logS: -4.85912  SlogP: 2.69104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168345  Sterimol/B1: 2.35219  Sterimol/B2: 4.23819  Sterimol/B3: 7.65725
  Sterimol/B4: 11.3952  Sterimol/L: 19.8359 
 
 Surface and Volume Properties
  Accessible surface: 826.115  Positive charged surface: 714.379  Negative charged surface: 111.735  Volume: 499.625
  Hydrophobic surface: 734.894  Hydrophilic surface: 91.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01726665
FDA-ZINC03830746