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PUBCHEM-ZINC05558519

 MMsINC code: MMs03306637
Type: Ionized
Formula: C18H24N5O3+
SMILES:   O(C)c1ccc(OC)cc1NC(=O)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C18H23N5O3/c1-25-14-4-5-16(26-2)15(12-14)21-17(24)13-22-8-10-23(11-9-22)18-19-6-3-7-20-18/h3-7,12H,8-11,13H2,1-2H3,(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -2.93642  SlogP: -0.1626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461821  Sterimol/B1: 2.55618  Sterimol/B2: 3.73297  Sterimol/B3: 4.38756
  Sterimol/B4: 9.39721  Sterimol/L: 19.206 
 
 Surface and Volume Properties
  Accessible surface: 654.308  Positive charged surface: 553.102  Negative charged surface: 101.206  Volume: 348.625
  Hydrophobic surface: 553.536  Hydrophilic surface: 100.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs03306636
PUBCHEM-ZINC05558519