MMsINC Database Search


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MMsINC code: MMs01215076

Type: Ionized
Formula: C₂₁H₂₂NO₂-

SMILES:

O=C([O-])CC(c1ccc(cc1)C(C)(C)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H23NO2/c1-21(2,3)15-10-8-14(9-11-15)17(12-20(23)24)18-13-22-19-7-5-4-6-16(18)19/h4-11,13,17,22H,12H2,1-3H3,(H,23,24)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9425 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -5.51006	SlogP: 3.7373	Reactive groups: 0

Topological Properties
Globularity: 0.153035	Sterimol/B1: 3.19661	Sterimol/B2: 4.02839	Sterimol/B3: 4.33629
Sterimol/B4: 7.96342	Sterimol/L: 14.2259

Surface and Volume Properties
Accessible surface: 577.097	Positive charged surface: 333.779	Negative charged surface: 240.606	Volume: 331.75
Hydrophobic surface: 405.86	Hydrophilic surface: 171.237

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

MMs01215075
COMGENEX-ZINC06836465