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COMGENEX-ZINC04807307

 MMsINC code: MMs01163548
Type: Ionized
Formula: C20H24N3O2+
SMILES:   O(C)c1ccc(N2C(=Nc3c(cccc3)C2=O)C([NH2+]CCC)C)cc1
InChI:   InChI=1/C20H23N3O2/c1-4-13-21-14(2)19-22-18-8-6-5-7-17(18)20(24)23(19)15-9-11-16(25-3)12-10-15/h5-12,14,21H,4,13H2,1-3H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.431 g/mol  logS: -4.55844  SlogP: 2.7475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986062  Sterimol/B1: 2.28584  Sterimol/B2: 2.60782  Sterimol/B3: 4.9826
  Sterimol/B4: 12.1538  Sterimol/L: 15.0995 
 
 Surface and Volume Properties
  Accessible surface: 619.952  Positive charged surface: 432.916  Negative charged surface: 187.035  Volume: 344.625
  Hydrophobic surface: 523.259  Hydrophilic surface: 96.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01163547
COMGENEX-ZINC04807307