MMsINC Database Search


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MMsINC code: MMs03754451

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O(C(n1nnc2c1cccc2)c1ccccc1)C\C=C\c1ccccc1

InChI:

InChI=1/C22H19N3O/c1-3-10-18(11-4-1)12-9-17-26-22(19-13-5-2-6-14-19)25-21-16-8-7-15-20(21)23-24-25/h1-16,22H,17H2/b12-9+/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5806 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -5.11566	SlogP: 4.8037	Reactive groups: 0

Topological Properties
Globularity: 0.080276	Sterimol/B1: 3.45708	Sterimol/B2: 3.64402	Sterimol/B3: 4.16547
Sterimol/B4: 8.04324	Sterimol/L: 17.9118

Surface and Volume Properties
Accessible surface: 642.005	Positive charged surface: 331.818	Negative charged surface: 310.187	Volume: 345.5
Hydrophobic surface: 569.458	Hydrophilic surface: 72.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.