MMsINC Database Search


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MMsINC code: MMs01990332

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

OC(=O)c1ccc(N2CCN(CC2)C(=O)c2cc(ccc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.783 kcal/mol

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

Topological Properties
Globularity: 0.0754786	Sterimol/B1: 2.38782	Sterimol/B2: 2.4273	Sterimol/B3: 5.80545
Sterimol/B4: 6.8205	Sterimol/L: 17.03

Surface and Volume Properties
Accessible surface: 572.693	Positive charged surface: 358.087	Negative charged surface: 214.606	Volume: 313.625
Hydrophobic surface: 429.889	Hydrophilic surface: 142.804

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

MMs01990333
IFLAB-ZINC02457216