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PUBCHEM-ZINC02867662

 MMsINC code: MMs02947161
Type: Ionized
Formula: C24H28N3O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cc(cc2)C)-c1ccccc1
InChI:   InChI=1/C24H27N3O2/c1-18-8-9-22-20(16-18)21(17-23(26-22)19-6-3-2-4-7-19)24(28)25-10-5-11-27-12-14-29-15-13-27/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.3554  SlogP: 2.24522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718928  Sterimol/B1: 1.969  Sterimol/B2: 4.44356  Sterimol/B3: 4.4812
  Sterimol/B4: 13.2045  Sterimol/L: 17.5062 
 
 Surface and Volume Properties
  Accessible surface: 722.545  Positive charged surface: 507.519  Negative charged surface: 206.015  Volume: 400.875
  Hydrophobic surface: 629.116  Hydrophilic surface: 93.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02947160
PUBCHEM-ZINC02867662