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AURORAFEINCHEMIE-ZINC00542680

 MMsINC code: MMs00447541
Type: Ionized
Formula: C16H22N3O2+
SMILES:   OC(C[NH+]1CCC(CC1)C(=O)N)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H21N3O2/c17-16(21)11-5-7-19(8-6-11)10-15(20)13-9-18-14-4-2-1-3-12(13)14/h1-4,9,11,15,18,20H,5-8,10H2,(H2,17,21)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -1.90672  SlogP: 0.077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557428  Sterimol/B1: 2.55354  Sterimol/B2: 3.16873  Sterimol/B3: 4.07738
  Sterimol/B4: 6.39017  Sterimol/L: 17.38 
 
 Surface and Volume Properties
  Accessible surface: 542.136  Positive charged surface: 381.575  Negative charged surface: 155.947  Volume: 288.625
  Hydrophobic surface: 346.899  Hydrophilic surface: 195.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00447540
AURORAFEINCHEMIE-ZINC00542680