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PUBCHEM-ZINC06570241

 MMsINC code: MMs03802757
Type: Ionized
Formula: C22H22N3O+
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc2c(cc1)cncc2
InChI:   InChI=1/C22H21N3O/c1-2-26-17-5-6-20-19(12-17)18-8-10-24-21(22(18)25-20)15-3-4-16-13-23-9-7-14(16)11-15/h3-7,9,11-13,21,24-25H,2,8,10H2,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.438 g/mol  logS: -4.49291  SlogP: 3.41917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554583  Sterimol/B1: 3.35954  Sterimol/B2: 3.75032  Sterimol/B3: 3.95361
  Sterimol/B4: 6.76484  Sterimol/L: 19.5113 
 
 Surface and Volume Properties
  Accessible surface: 633.005  Positive charged surface: 454.472  Negative charged surface: 162.252  Volume: 347.5
  Hydrophobic surface: 531.867  Hydrophilic surface: 101.138
 
 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:


MMs03802756
PUBCHEM-ZINC06570241