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COMGENEX-ZINC00250670

 MMsINC code: MMs01120794
Type: Ionized
Formula: C18H20N3O+
SMILES:   O=C1N(C(=Nc2c1cccc2)C([NH2+]CC)C)c1ccccc1
InChI:   InChI=1/C18H19N3O/c1-3-19-13(2)17-20-16-12-8-7-11-15(16)18(22)21(17)14-9-5-4-6-10-14/h4-13,19H,3H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.378 g/mol  logS: -4.30629  SlogP: 2.3488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163433  Sterimol/B1: 2.24315  Sterimol/B2: 2.77967  Sterimol/B3: 5.08842
  Sterimol/B4: 10.0392  Sterimol/L: 14.2763 
 
 Surface and Volume Properties
  Accessible surface: 537.409  Positive charged surface: 342.179  Negative charged surface: 195.23  Volume: 301.625
  Hydrophobic surface: 447.66  Hydrophilic surface: 89.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01120793
COMGENEX-ZINC00250670