MMsINC Database Search


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MMsINC code: MMs00337988

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(CC)c1cc(ccc1OCC#C)\C=C(\C#N)/c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C22H19N3O2/c1-4-10-27-20-9-7-16(13-21(20)26-5-2)12-17(14-23)22-24-18-8-6-15(3)11-19(18)25-22/h1,6-9,11-13H,5,10H2,2-3H3,(H,24,25)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.418 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.09118	SlogP: 4.34621	Reactive groups: 0

Topological Properties
Globularity: 0.129011	Sterimol/B1: 2.2138	Sterimol/B2: 6.06816	Sterimol/B3: 6.53285
Sterimol/B4: 8.53623	Sterimol/L: 16.2009

Surface and Volume Properties
Accessible surface: 656.432	Positive charged surface: 374.951	Negative charged surface: 281.481	Volume: 356.25
Hydrophobic surface: 496.66	Hydrophilic surface: 159.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.