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CHEMDIV-ZINC02169816

 MMsINC code: MMs00871233
Type: Ionized
Formula: C16H25N4O2+
SMILES:   O=C1NNC(=O)c2c1cc(N(CCCCCC[NH3+])CC)cc2
InChI:   InChI=1/C16H24N4O2/c1-2-20(10-6-4-3-5-9-17)12-7-8-13-14(11-12)16(22)19-18-15(13)21/h7-8,11H,2-6,9-10,17H2,1H3,(H,18,21)(H,19,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.402 g/mol  logS: -2.66657  SlogP: 0.7034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410483  Sterimol/B1: 2.44777  Sterimol/B2: 2.81652  Sterimol/B3: 3.68685
  Sterimol/B4: 9.18861  Sterimol/L: 18.1087 
 
 Surface and Volume Properties
  Accessible surface: 588.555  Positive charged surface: 448.234  Negative charged surface: 140.321  Volume: 310.5
  Hydrophobic surface: 319.126  Hydrophilic surface: 269.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00871232
CHEMDIV-ZINC02169816