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COMGENEX-ZINC06687850

 MMsINC code: MMs01182381
Type: Tautomer
Formula: C15H23N3+2
SMILES:   [nH+]1ccn(Cc2ccccc2)c1C[NH2+]CC(C)C
InChI:   InChI=1/C15H21N3/c1-13(2)10-16-11-15-17-8-9-18(15)12-14-6-4-3-5-7-14/h3-9,13,16H,10-12H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.37 g/mol  logS: -1.9053  SlogP: 1.6027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153113  Sterimol/B1: 3.02041  Sterimol/B2: 4.09092  Sterimol/B3: 4.3284
  Sterimol/B4: 7.26602  Sterimol/L: 12.0966 
 
 Surface and Volume Properties
  Accessible surface: 509.839  Positive charged surface: 402.586  Negative charged surface: 107.253  Volume: 276.375
  Hydrophobic surface: 370.272  Hydrophilic surface: 139.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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:


MMs01182380
COMGENEX-ZINC06687850