MMsINC Database Search


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MMsINC code: MMs03071871

Type: Ionized
Formula: C₁₉H₁₇N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)C(CC)C)-c1ncccc1

InChI:

InChI=1/C19H18N2O2/c1-3-12(2)13-7-8-16-14(10-13)15(19(22)23)11-18(21-16)17-6-4-5-9-20-17/h4-12H,3H2,1-2H3,(H,22,23)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4161 kcal/mol

Physical Properties
Molecular Weight: 305.357 g/mol	logS: -5.32869	SlogP: 3.1738	Reactive groups: 0

Topological Properties
Globularity: 0.0389775	Sterimol/B1: 2.44867	Sterimol/B2: 4.15273	Sterimol/B3: 5.05579
Sterimol/B4: 6.01303	Sterimol/L: 17.4251

Surface and Volume Properties
Accessible surface: 567.941	Positive charged surface: 334.32	Negative charged surface: 227.355	Volume: 301.5
Hydrophobic surface: 411.612	Hydrophilic surface: 156.329

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

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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Parent related molecule:

MMs03071870
PUBCHEM-ZINC03757313