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COMGENEX-ZINC04762705

 MMsINC code: MMs01158707
Type: Ionized
Formula: C16H21N4O2+
SMILES:   o1nc(nc1-c1cc(ccc1)C)CC(=O)N1CC([NH2+]CC1)C
InChI:   InChI=1/C16H20N4O2/c1-11-4-3-5-13(8-11)16-18-14(19-22-16)9-15(21)20-7-6-17-12(2)10-20/h3-5,8,12,17H,6-7,9-10H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.37 g/mol  logS: -3.97786  SlogP: 0.38159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558266  Sterimol/B1: 2.47335  Sterimol/B2: 3.89958  Sterimol/B3: 4.31607
  Sterimol/B4: 4.56443  Sterimol/L: 17.7422 
 
 Surface and Volume Properties
  Accessible surface: 571.582  Positive charged surface: 392.984  Negative charged surface: 178.598  Volume: 298.25
  Hydrophobic surface: 427.46  Hydrophilic surface: 144.122
 
 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:


MMs01158706
COMGENEX-ZINC04762705