MMsINC Database Search


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MMsINC code: MMs00343068

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H19N3O2/c1-13(2)25-18-9-8-14(11-19(18)24-3)10-15(12-21)20-22-16-6-4-5-7-17(16)23-20/h4-11,13H,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)=102.972 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -5.02582	SlogP: 4.42288	Reactive groups: 0

Topological Properties
Globularity: 0.0325846	Sterimol/B1: 2.0405	Sterimol/B2: 2.70212	Sterimol/B3: 5.17123
Sterimol/B4: 7.71826	Sterimol/L: 18.8803

Surface and Volume Properties
Accessible surface: 616.942	Positive charged surface: 395.452	Negative charged surface: 221.49	Volume: 329
Hydrophobic surface: 475.952	Hydrophilic surface: 140.99

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.