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COMGENEX-ZINC04608372

 MMsINC code: MMs01152202
Type: Ionized
Formula: C19H27N4O2+
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)CCCCC[NH3+])-c1ccccc1
InChI:   InChI=1/C19H26N4O2/c20-13-7-2-5-12-17(24)23-14-8-6-11-16(23)19-21-18(22-25-19)15-9-3-1-4-10-15/h1,3-4,9-10,16H,2,5-8,11-14,20H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -4.13222  SlogP: 2.688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509212  Sterimol/B1: 2.30984  Sterimol/B2: 3.45263  Sterimol/B3: 3.57244
  Sterimol/B4: 9.11878  Sterimol/L: 19.9736 
 
 Surface and Volume Properties
  Accessible surface: 658.602  Positive charged surface: 483.533  Negative charged surface: 175.069  Volume: 350
  Hydrophobic surface: 511.769  Hydrophilic surface: 146.833
 
 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:


MMs01152201
COMGENEX-ZINC04608372