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FDA-ZINC02002230

 MMsINC code: MMs01725726
Type: Ionized
Formula: C18H29N4O+
SMILES:   o1nc(nc1NCC[NH+](CCCC)CCCC)-c1ccccc1
InChI:   InChI=1/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.457 g/mol  logS: -5.71201  SlogP: 2.6336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462265  Sterimol/B1: 2.48763  Sterimol/B2: 2.9938  Sterimol/B3: 4.19927
  Sterimol/B4: 10.6686  Sterimol/L: 18.6719 
 
 Surface and Volume Properties
  Accessible surface: 667.925  Positive charged surface: 476.348  Negative charged surface: 191.577  Volume: 346.375
  Hydrophobic surface: 528.81  Hydrophilic surface: 139.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01725725
FDA-ZINC02002230