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PUBCHEM-ZINC05911264

 MMsINC code: MMs03441108
Type: Ionized
Formula: C21H20N3O+
SMILES:   O(C)c1cc2c(nc(cc2)C2[NH2+]CCc3c2[nH]c2c3cccc2)cc1
InChI:   InChI=1/C21H19N3O/c1-25-14-7-9-17-13(12-14)6-8-19(23-17)21-20-16(10-11-22-21)15-4-2-3-5-18(15)24-20/h2-9,12,21-22,24H,10-11H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.411 g/mol  logS: -4.28742  SlogP: 3.02907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055098  Sterimol/B1: 3.65372  Sterimol/B2: 4.00612  Sterimol/B3: 4.63074
  Sterimol/B4: 6.41273  Sterimol/L: 18.4737 
 
 Surface and Volume Properties
  Accessible surface: 596.397  Positive charged surface: 412.241  Negative charged surface: 173.099  Volume: 328
  Hydrophobic surface: 515.395  Hydrophilic surface: 81.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03441107
PUBCHEM-ZINC05911264