MMsINC Database Search


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MMsINC code: MMs02809474

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)c1ccc(cc1)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.251 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -6.42045	SlogP: 5.05992	Reactive groups: 0

Topological Properties
Globularity: 0.0477762	Sterimol/B1: 2.17829	Sterimol/B2: 3.37024	Sterimol/B3: 3.82601
Sterimol/B4: 8.79631	Sterimol/L: 16.8067

Surface and Volume Properties
Accessible surface: 589.003	Positive charged surface: 355.349	Negative charged surface: 228.758	Volume: 325.875
Hydrophobic surface: 500.921	Hydrophilic surface: 88.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.