MMsINC Database Search


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MMsINC code: MMs00276198

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O1C(=N\C(=C/c2ccc(cc2)C)\C1=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H21NO2/c1-14-5-7-15(8-6-14)13-18-20(23)24-19(22-18)16-9-11-17(12-10-16)21(2,3)4/h5-13H,1-4H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.621 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -7.55051	SlogP: 4.63702	Reactive groups: 0

Topological Properties
Globularity: 0.0248569	Sterimol/B1: 2.1598	Sterimol/B2: 3.57451	Sterimol/B3: 3.66822
Sterimol/B4: 9.65829	Sterimol/L: 16.7708

Surface and Volume Properties
Accessible surface: 594.508	Positive charged surface: 340.386	Negative charged surface: 254.121	Volume: 329.75
Hydrophobic surface: 464.757	Hydrophilic surface: 129.751

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.