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IBS-ZINC05489997

 MMsINC code: MMs01953620
Type: Neutral
Formula: C24H28N2O3
SMILES:   O1c2c(C(=CC1=O)CN1CCN(CC1)c1ccc(OC)cc1)c(cc(C)c2C)C
InChI:   InChI=1/C24H28N2O3/c1-16-13-17(2)23-19(14-22(27)29-24(23)18(16)3)15-25-9-11-26(12-10-25)20-5-7-21(28-4)8-6-20/h5-8,13-14H,9-12,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=284.416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.499 g/mol  logS: -5.70776  SlogP: 3.74506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11727  Sterimol/B1: 2.10737  Sterimol/B2: 3.88147  Sterimol/B3: 4.81548
  Sterimol/B4: 8.84975  Sterimol/L: 18.0856 
 
 Surface and Volume Properties
  Accessible surface: 645.144  Positive charged surface: 449.457  Negative charged surface: 195.687  Volume: 387.75
  Hydrophobic surface: 557.847  Hydrophilic surface: 87.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01953621
IBS-ZINC05489997