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IBS-ZINC02097370

 MMsINC code: MMs01783953
Type: Neutral
Formula: C30H40N2O4
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(N4CC5(CC(CC4C5)(C)C)C)=CC=3)C(NC)
CCc2cc1OC
InChI:   InChI=1/C30H40N2O4/c1-29(2)14-19-15-30(3,16-29)17-32(19)23-11-9-20-21(13-24(23)33)22(31-4)10-8-18-12-25(34-5)27(35-6)28(36-7)26(18)20/h9,11-13,19,22,31H,8,10,14-17H2,1-7H3/t19-,22-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.66 g/mol  logS: -6.05573  SlogP: 4.92357  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14581  Sterimol/B1: 2.49183  Sterimol/B2: 3.63759  Sterimol/B3: 7.46232
  Sterimol/B4: 8.69838  Sterimol/L: 18.8225 
 
 Surface and Volume Properties
  Accessible surface: 772.467  Positive charged surface: 641.913  Negative charged surface: 130.554  Volume: 494.375
  Hydrophobic surface: 668.056  Hydrophilic surface: 104.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs01783954
IBS-ZINC02097370