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PUBCHEM-ZINC03642921

 MMsINC code: MMs03032007
Type: Ionized
Formula: C18H24N5O2+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1nc(N(C)C)ccn1
InChI:   InChI=1/C18H23N5O2/c1-21(2)17-5-6-19-18(20-17)23-9-7-22(8-10-23)12-14-3-4-15-16(11-14)25-13-24-15/h3-6,11H,7-10,12-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -2.8009  SlogP: 0.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595119  Sterimol/B1: 3.27927  Sterimol/B2: 3.90538  Sterimol/B3: 3.90669
  Sterimol/B4: 6.81385  Sterimol/L: 18.0794 
 
 Surface and Volume Properties
  Accessible surface: 613.628  Positive charged surface: 517.388  Negative charged surface: 96.2399  Volume: 335.625
  Hydrophobic surface: 498.291  Hydrophilic surface: 115.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03032006
PUBCHEM-ZINC03642921