MMsINC Database Search


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MMsINC code: MMs01990330

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

OC(=O)c1ccc(N2CCN(CC2)C(=O)c2ccccc2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.029 kcal/mol

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

Topological Properties
Globularity: 0.0950602	Sterimol/B1: 2.27117	Sterimol/B2: 2.5426	Sterimol/B3: 5.99992
Sterimol/B4: 6.16282	Sterimol/L: 17.1325

Surface and Volume Properties
Accessible surface: 560.251	Positive charged surface: 350.997	Negative charged surface: 209.254	Volume: 311.375
Hydrophobic surface: 429.211	Hydrophilic surface: 131.04

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

MMs01990331
IFLAB-ZINC02457215