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PUBCHEM-ZINC05799919

 MMsINC code: MMs03391553
Type: Ionized
Formula: C19H25N4O+
SMILES:   O=C1CC(CC(NCCc2[nH+]c[nH]c2)=C1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H24N4O/c1-23(2)18-5-3-14(4-6-18)15-9-17(11-19(24)10-15)21-8-7-16-12-20-13-22-16/h3-6,11-13,15,21H,7-10H2,1-2H3,(H,20,22)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -2.36634  SlogP: 2.05747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0528685  Sterimol/B1: 2.26144  Sterimol/B2: 2.72627  Sterimol/B3: 4.7821
  Sterimol/B4: 7.18699  Sterimol/L: 20.1737 
 
 Surface and Volume Properties
  Accessible surface: 639.588  Positive charged surface: 519.092  Negative charged surface: 120.497  Volume: 339.5
  Hydrophobic surface: 465.589  Hydrophilic surface: 173.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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MMs03391552
PUBCHEM-ZINC05799919