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COMGENEX-ZINC05073641

 MMsINC code: MMs01172793
Type: Ionized
Formula: C17H26N3O+
SMILES:   O=C1N(CC)C(=Nc2c1cccc2)C([NH2+]CC(C)C)CC
InChI:   InChI=1/C17H25N3O/c1-5-14(18-11-12(3)4)16-19-15-10-8-7-9-13(15)17(21)20(16)6-2/h7-10,12,14,18H,5-6,11H2,1-4H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.415 g/mol  logS: -3.41495  SlogP: 2.1903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219981  Sterimol/B1: 2.57206  Sterimol/B2: 3.63149  Sterimol/B3: 6.76298
  Sterimol/B4: 7.23731  Sterimol/L: 15.0655 
 
 Surface and Volume Properties
  Accessible surface: 558.885  Positive charged surface: 386.529  Negative charged surface: 172.357  Volume: 311
  Hydrophobic surface: 439.743  Hydrophilic surface: 119.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01172792
COMGENEX-ZINC05073641