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PUBCHEM-ZINC06043608

 MMsINC code: MMs03510057
Type: Ionized
Formula: C21H20N3O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H19N3O/c1-25-14-7-9-18-16(12-14)15-10-11-22-21(20(15)24-18)19-8-6-13-4-2-3-5-17(13)23-19/h2-9,12,21-22,24H,10-11H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4871 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: 0.110776  Sterimol/B1: 2.80772  Sterimol/B2: 3.51154  Sterimol/B3: 5.34066
  Sterimol/B4: 7.26875  Sterimol/L: 17.5213 
 
 Surface and Volume Properties
  Accessible surface: 600.137  Positive charged surface: 408.945  Negative charged surface: 179.286  Volume: 329.125
  Hydrophobic surface: 531.019  Hydrophilic surface: 69.118
 
 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:


MMs03510056
PUBCHEM-ZINC06043608