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COMGENEX-ZINC04954909

 MMsINC code: MMs01171737
Type: Neutral
Formula: C18H19N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NC)CC)c1ccccc1
InChI:   InChI=1/C18H19N3O/c1-3-15(19-2)17-20-16-12-8-7-11-14(16)18(22)21(17)13-9-5-4-6-10-13/h4-12,15,19H,3H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -4.20524  SlogP: 3.375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209341  Sterimol/B1: 2.39418  Sterimol/B2: 2.50453  Sterimol/B3: 5.64899
  Sterimol/B4: 7.10157  Sterimol/L: 13.5585 
 
 Surface and Volume Properties
  Accessible surface: 531.545  Positive charged surface: 342.353  Negative charged surface: 189.192  Volume: 295.25
  Hydrophobic surface: 462.657  Hydrophilic surface: 68.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01171738
COMGENEX-ZINC04954909