MMsINC Database Search


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MMsINC code: MMs01518843

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)C#N)CC(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C19H18N2O3/c1-3-15-6-4-5-13(2)18(15)21-17(22)12-24-19(23)16-9-7-14(11-20)8-10-16/h4-10H,3,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7083 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.95013	SlogP: 3.22457	Reactive groups: 0

Topological Properties
Globularity: 0.0937747	Sterimol/B1: 2.5272	Sterimol/B2: 3.41884	Sterimol/B3: 4.98025
Sterimol/B4: 7.76977	Sterimol/L: 18.2845

Surface and Volume Properties
Accessible surface: 598.061	Positive charged surface: 337.798	Negative charged surface: 260.262	Volume: 317.25
Hydrophobic surface: 430.888	Hydrophilic surface: 167.173

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.