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IFLAB-ZINC04376433

 MMsINC code: MMs02050270
Type: Ionized
Formula: C20H26N3O4+
SMILES:   o1cccc1C([NH+]1CCOCC1)CNC(=O)C(=O)NCCc1ccccc1
InChI:   InChI=1/C20H25N3O4/c24-19(21-9-8-16-5-2-1-3-6-16)20(25)22-15-17(18-7-4-12-27-18)23-10-13-26-14-11-23/h1-7,12,17H,8-11,13-15H2,(H,21,24)(H,22,25)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -3.4495  SlogP: -0.19363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449832  Sterimol/B1: 3.50629  Sterimol/B2: 3.81412  Sterimol/B3: 4.02514
  Sterimol/B4: 5.43912  Sterimol/L: 20.4093 
 
 Surface and Volume Properties
  Accessible surface: 666.311  Positive charged surface: 464.826  Negative charged surface: 201.485  Volume: 366.125
  Hydrophobic surface: 561.039  Hydrophilic surface: 105.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs02050269
IFLAB-ZINC04376433