MMsINC Database Search


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MMsINC code: MMs00607056

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(=O)Nc1cc(NC(=O)C(C)C)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O3/c1-13(2)19(23)21-16-6-4-5-15(11-16)20-18(22)12-24-17-9-7-14(3)8-10-17/h4-11,13H,12H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8268 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.5186	SlogP: 3.60702	Reactive groups: 0

Topological Properties
Globularity: 0.0185938	Sterimol/B1: 2.69345	Sterimol/B2: 3.30608	Sterimol/B3: 3.32996
Sterimol/B4: 6.12403	Sterimol/L: 21.6173

Surface and Volume Properties
Accessible surface: 637.349	Positive charged surface: 400.223	Negative charged surface: 237.126	Volume: 326.25
Hydrophobic surface: 508.401	Hydrophilic surface: 128.948

Pharmacophoric Properties
Hydrogen bond donors: 2	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.