MMsINC Database Search


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MMsINC code: MMs01990298

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

OC(=O)c1cc(N2CCN(CC2)C(=O)c2cc(ccc2)C)ccc1

InChI:

InChI=1/C19H20N2O3/c1-14-4-2-5-15(12-14)18(22)21-10-8-20(9-11-21)17-7-3-6-16(13-17)19(23)24/h2-7,12-13H,8-11H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.489 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.73893	SlogP: 2.65562	Reactive groups: 0

Topological Properties
Globularity: 0.0706882	Sterimol/B1: 2.46314	Sterimol/B2: 2.78842	Sterimol/B3: 5.54698
Sterimol/B4: 6.49534	Sterimol/L: 17.6092

Surface and Volume Properties
Accessible surface: 573.34	Positive charged surface: 360.786	Negative charged surface: 212.554	Volume: 312.5
Hydrophobic surface: 430.467	Hydrophilic surface: 142.873

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

MMs01990299
IFLAB-ZINC02457190