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IBS-ZINC04888986

 MMsINC code: MMs01905064
Type: Neutral
Formula: C25H29N3O3
SMILES:   O(C)c1cc2CCN(Cc2cc1OC)CC(=O)N1CCc2[nH]c3c(cc(cc3)C)c2C1
InChI:   InChI=1/C25H29N3O3/c1-16-4-5-21-19(10-16)20-14-28(9-7-22(20)26-21)25(29)15-27-8-6-17-11-23(30-2)24(31-3)12-18(17)13-27/h4-5,10-12,26H,6-9,13-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.47605  SlogP: 3.96926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531189  Sterimol/B1: 2.51464  Sterimol/B2: 3.48698  Sterimol/B3: 5.25276
  Sterimol/B4: 8.05968  Sterimol/L: 20.5278 
 
 Surface and Volume Properties
  Accessible surface: 729.633  Positive charged surface: 556.901  Negative charged surface: 167.104  Volume: 411.75
  Hydrophobic surface: 647.902  Hydrophilic surface: 81.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01905065
IBS-ZINC04888986