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CHEMBRIDGE-ZINC02891060

 MMsINC code: MMs00736756
Type: Ionized
Formula: C17H28N3O+
SMILES:   O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)Nc1ccc(cc1)C
InChI:   InChI=1/C17H27N3O/c1-12-6-8-13(9-7-12)18-15(21)19-14-10-16(2,3)20-17(4,5)11-14/h6-9,14,20H,10-11H2,1-5H3,(H2,18,19,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.431 g/mol  logS: -3.50588  SlogP: 2.39952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691564  Sterimol/B1: 3.54857  Sterimol/B2: 4.18918  Sterimol/B3: 4.33251
  Sterimol/B4: 5.02329  Sterimol/L: 17.1831 
 
 Surface and Volume Properties
  Accessible surface: 578.643  Positive charged surface: 402.305  Negative charged surface: 176.338  Volume: 316.75
  Hydrophobic surface: 445.603  Hydrophilic surface: 133.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00736755
CHEMBRIDGE-ZINC02891060