MMsINC Database Search


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MMsINC code: MMs01586731

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(=O)c1cc(n(C(COC)C)c1C)C)c1ccc(cc1)C#N

InChI:

InChI=1/C19H22N2O3/c1-13-9-18(15(3)21(13)14(2)11-23-4)19(22)12-24-17-7-5-16(10-20)6-8-17/h5-9,14H,11-12H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4675 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.3193	SlogP: 3.54122	Reactive groups: 0

Topological Properties
Globularity: 0.0414435	Sterimol/B1: 2.17069	Sterimol/B2: 3.44888	Sterimol/B3: 4.65668
Sterimol/B4: 6.91534	Sterimol/L: 20.6594

Surface and Volume Properties
Accessible surface: 616.224	Positive charged surface: 391.943	Negative charged surface: 224.28	Volume: 331
Hydrophobic surface: 468.237	Hydrophilic surface: 147.987

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.