MMsINC Database Search


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MMsINC code: MMs02922383

Type: Ionized
Formula: C₂₁H₂₀NO₂-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9662 kcal/mol

Physical Properties
Molecular Weight: 318.396 g/mol	logS: -6.7785	SlogP: 3.87122	Reactive groups: 0

Topological Properties
Globularity: 0.0577087	Sterimol/B1: 2.50203	Sterimol/B2: 3.22137	Sterimol/B3: 4.0874
Sterimol/B4: 7.68596	Sterimol/L: 16.3595

Surface and Volume Properties
Accessible surface: 572.38	Positive charged surface: 318.315	Negative charged surface: 247.409	Volume: 325.75
Hydrophobic surface: 440.902	Hydrophilic surface: 131.478

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

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Parent related molecule:

MMs02922382
PUBCHEM-ZINC02775532