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ASINEX-ZINC05027174

 MMsINC code: MMs00438570
Type: Ionized
Formula: C18H29N2O2+
SMILES:   O(C)c1ccc(cc1)CC(=O)NC1CC([NH2+]C(C1)(C)C)(C)C
InChI:   InChI=1/C18H28N2O2/c1-17(2)11-14(12-18(3,4)20-17)19-16(21)10-13-6-8-15(22-5)9-7-13/h6-9,14,20H,10-12H2,1-5H3,(H,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.442 g/mol  logS: -3.24663  SlogP: 1.63687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103538  Sterimol/B1: 2.15111  Sterimol/B2: 3.04843  Sterimol/B3: 4.68536
  Sterimol/B4: 8.07345  Sterimol/L: 16.2539 
 
 Surface and Volume Properties
  Accessible surface: 589.587  Positive charged surface: 433.296  Negative charged surface: 156.292  Volume: 329.625
  Hydrophobic surface: 472.271  Hydrophilic surface: 117.316
 
 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:


MMs00438569
ASINEX-ZINC05027174