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ASINEX-ZINC04151802

 MMsINC code: MMs00311204
Type: Ionized
Formula: C17H27N2O+
SMILES:   O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)c1cc(ccc1)C
InChI:   InChI=1/C17H26N2O/c1-12-7-6-8-13(9-12)15(20)18-14-10-16(2,3)19-17(4,5)11-14/h6-9,14,19H,10-11H2,1-5H3,(H,18,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.416 g/mol  logS: -3.6087  SlogP: 2.00782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775226  Sterimol/B1: 3.52587  Sterimol/B2: 3.56995  Sterimol/B3: 3.99371
  Sterimol/B4: 6.02348  Sterimol/L: 15.3158 
 
 Surface and Volume Properties
  Accessible surface: 547.899  Positive charged surface: 375.39  Negative charged surface: 172.509  Volume: 303
  Hydrophobic surface: 434.333  Hydrophilic surface: 113.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00311203
ASINEX-ZINC04151802