MMsINC Database Search


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MMsINC code: MMs00839474

Type: Ionized
Formula: C₂₁H₂₀NO₂-

SMILES:

O=C([O-])c1c2c(nc(-c3ccc(cc3)C(CC)C)c1C)cccc2

InChI:

InChI=1/C21H21NO2/c1-4-13(2)15-9-11-16(12-10-15)20-14(3)19(21(23)24)17-7-5-6-8-18(17)22-20/h5-13H,4H2,1-3H3,(H,23,24)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0883 kcal/mol

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -6.7785	SlogP: 4.08722	Reactive groups: 0

Topological Properties
Globularity: 0.0441567	Sterimol/B1: 3.07874	Sterimol/B2: 3.91117	Sterimol/B3: 4.51659
Sterimol/B4: 5.50647	Sterimol/L: 17.388

Surface and Volume Properties
Accessible surface: 587.224	Positive charged surface: 330.685	Negative charged surface: 249.282	Volume: 324.625
Hydrophobic surface: 462.319	Hydrophilic surface: 124.905

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:

MMs00839473
CHEMDIV-ZINC00205228