MMsINC Database Search


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MMsINC code: MMs01978401

Type: Ionized
Formula: C₁₉H₁₉N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1)C)c1ccccc1C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4706 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -3.99938	SlogP: 1.32092	Reactive groups: 0

Topological Properties
Globularity: 0.0807758	Sterimol/B1: 3.11952	Sterimol/B2: 4.02681	Sterimol/B3: 4.34982
Sterimol/B4: 4.92133	Sterimol/L: 17.045

Surface and Volume Properties
Accessible surface: 564.219	Positive charged surface: 339.65	Negative charged surface: 224.569	Volume: 317.875
Hydrophobic surface: 459.857	Hydrophilic surface: 104.362

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs01978400
IFLAB-ZINC00386703