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IBS-ZINC05489997

 MMsINC code: MMs01953621
Type: Ionized
Formula: C24H29N2O3+
SMILES:   O1c2c(C(=CC1=O)C[NH+]1CCN(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -5.68337  SlogP: 2.32796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120867  Sterimol/B1: 2.38602  Sterimol/B2: 3.30922  Sterimol/B3: 6.01091
  Sterimol/B4: 8.77145  Sterimol/L: 19.3908 
 
 Surface and Volume Properties
  Accessible surface: 682.907  Positive charged surface: 484.146  Negative charged surface: 198.761  Volume: 404.125
  Hydrophobic surface: 585.599  Hydrophilic surface: 97.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01953620
IBS-ZINC05489997