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IBS-ZINC04295184

 MMsINC code: MMs01882969
Type: Ionized
Formula: C20H28N3O3+
SMILES:   O(C(=O)c1n(c2c(c1NC(=O)C[NH+]1CCC(CC1)C)c(ccc2)C)C)C
InChI:   InChI=1/C20H27N3O3/c1-13-8-10-23(11-9-13)12-16(24)21-18-17-14(2)6-5-7-15(17)22(3)19(18)20(25)26-4/h5-7,13H,8-12H2,1-4H3,(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -3.92232  SlogP: 1.88582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732941  Sterimol/B1: 2.45343  Sterimol/B2: 3.40636  Sterimol/B3: 5.24468
  Sterimol/B4: 9.07548  Sterimol/L: 16.7434 
 
 Surface and Volume Properties
  Accessible surface: 641.344  Positive charged surface: 493.322  Negative charged surface: 143.172  Volume: 364
  Hydrophobic surface: 550.099  Hydrophilic surface: 91.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01882968
IBS-ZINC04295184