MMsINC Database Search


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MMsINC code: MMs00363854

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(CC)c1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C20H19N3O2/c1-4-25-18-8-6-14(11-19(18)24-3)10-15(12-21)20-22-16-7-5-13(2)9-17(16)23-20/h5-11H,4H2,1-3H3,(H,22,23)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.39 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.17253	SlogP: 4.3428	Reactive groups: 0

Topological Properties
Globularity: 0.0148648	Sterimol/B1: 2.5735	Sterimol/B2: 2.87309	Sterimol/B3: 3.50796
Sterimol/B4: 7.41122	Sterimol/L: 19.8347

Surface and Volume Properties
Accessible surface: 618.73	Positive charged surface: 404.776	Negative charged surface: 213.954	Volume: 329.875
Hydrophobic surface: 491.023	Hydrophilic surface: 127.707

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.