MMsINC Database Search


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MMsINC code: MMs01419471

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)c1cc(N(C)C)ccc1)CC(=O)NCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0822 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.10841	SlogP: 2.80062	Reactive groups: 0

Topological Properties
Globularity: 0.0201794	Sterimol/B1: 2.94887	Sterimol/B2: 3.61738	Sterimol/B3: 3.61829
Sterimol/B4: 6.03064	Sterimol/L: 21.6544

Surface and Volume Properties
Accessible surface: 645.621	Positive charged surface: 436.675	Negative charged surface: 208.946	Volume: 332.25
Hydrophobic surface: 549.071	Hydrophilic surface: 96.55

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.