MMsINC Database Search


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MMsINC code: MMs02999953

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O1N(C(C2=C1CC(CC2=O)(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NO2/c1-21(2)13-17(23)19-18(14-21)24-22(16-11-7-4-8-12-16)20(19)15-9-5-3-6-10-15/h3-12,20H,13-14H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.817 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.18207	SlogP: 4.9182	Reactive groups: 1

Topological Properties
Globularity: 0.141415	Sterimol/B1: 3.03056	Sterimol/B2: 4.96869	Sterimol/B3: 5.63968
Sterimol/B4: 5.84684	Sterimol/L: 14.5951

Surface and Volume Properties
Accessible surface: 549.923	Positive charged surface: 333.177	Negative charged surface: 216.746	Volume: 319.875
Hydrophobic surface: 485.486	Hydrophilic surface: 64.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.