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IBS-ZINC01317923

 MMsINC code: MMs01767119
Type: Ionized
Formula: C21H27N2O3+
SMILES:   O1c2c(cc3CCCN4CCCc2c34)C(C)=C(C[NH+]2CCOCC2)C1=O
InChI:   InChI=1/C21H26N2O3/c1-14-17-12-15-4-2-6-23-7-3-5-16(19(15)23)20(17)26-21(24)18(14)13-22-8-10-25-11-9-22/h12H,2-11,13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.458 g/mol  logS: -3.97466  SlogP: 0.99294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633432  Sterimol/B1: 2.4281  Sterimol/B2: 2.74249  Sterimol/B3: 4.75155
  Sterimol/B4: 7.43265  Sterimol/L: 16.9056 
 
 Surface and Volume Properties
  Accessible surface: 597.776  Positive charged surface: 493.26  Negative charged surface: 104.516  Volume: 351.875
  Hydrophobic surface: 514.618  Hydrophilic surface: 83.158
 
 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:


MMs01767118
IBS-ZINC01317923