MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01978398

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)c1cc(ccc1)C

InChI:

InChI=1/C19H20N2O3/c1-14-5-4-6-15(13-14)20-9-11-21(12-10-20)18(22)16-7-2-3-8-17(16)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)=150.123 kcal/mol

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

Topological Properties
Globularity: 0.12794	Sterimol/B1: 2.18905	Sterimol/B2: 4.03903	Sterimol/B3: 5.02852
Sterimol/B4: 6.38083	Sterimol/L: 15.3729

Surface and Volume Properties
Accessible surface: 562.601	Positive charged surface: 361.571	Negative charged surface: 201.031	Volume: 313.75
Hydrophobic surface: 449.679	Hydrophilic surface: 112.922

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01978399
IFLAB-ZINC00386702