MMsINC Database Search


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MMsINC code: MMs02549136

Type: Ionized
Formula: C₁₈H₁₇N₂O₂-

SMILES:

O=C([O-])C(Cn1c2c(nc1Cc1ccccc1)cccc2)C

InChI:

InChI=1/C18H18N2O2/c1-13(18(21)22)12-20-16-10-6-5-9-15(16)19-17(20)11-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3,(H,21,22)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1231 kcal/mol

Physical Properties
Molecular Weight: 293.346 g/mol	logS: -3.67332	SlogP: 2.27947	Reactive groups: 0

Topological Properties
Globularity: 0.12774	Sterimol/B1: 3.21778	Sterimol/B2: 3.51932	Sterimol/B3: 3.65176
Sterimol/B4: 8.05763	Sterimol/L: 13.3494

Surface and Volume Properties
Accessible surface: 517.273	Positive charged surface: 286.625	Negative charged surface: 230.648	Volume: 292.25
Hydrophobic surface: 412.663	Hydrophilic surface: 104.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02549135
OAKWOOD-ZINC04243849