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CHEMBLOCK-ZINC04784254

 MMsINC code: MMs00579736
Type: Ionized
Formula: C22H28N3O4+
SMILES:   O1CC[NH+](CC1)Cc1ccc(cc1)CNC(=O)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C22H27N3O4/c1-2-29-20-9-7-19(8-10-20)24-22(27)21(26)23-15-17-3-5-18(6-4-17)16-25-11-13-28-14-12-25/h3-10H,2,11-16H2,1H3,(H,23,26)(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -4.04357  SlogP: 1.2881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01874  Sterimol/B1: 2.70616  Sterimol/B2: 3.50589  Sterimol/B3: 4.06573
  Sterimol/B4: 5.60673  Sterimol/L: 25.4001 
 
 Surface and Volume Properties
  Accessible surface: 736.045  Positive charged surface: 528.264  Negative charged surface: 207.781  Volume: 395.5
  Hydrophobic surface: 572.523  Hydrophilic surface: 163.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00579735
CHEMBLOCK-ZINC04784254