MMsINC Database Search


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MMsINC code: MMs02634434

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O=C(C)c1ccc(NC(=O)\C=C\c2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C20H21NO2/c1-14(2)17-7-4-16(5-8-17)6-13-20(23)21-19-11-9-18(10-12-19)15(3)22/h4-14H,1-3H3,(H,21,23)/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2025 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -5.67732	SlogP: 4.6645	Reactive groups: 0

Topological Properties
Globularity: 0.0190448	Sterimol/B1: 2.49221	Sterimol/B2: 2.65165	Sterimol/B3: 4.56424
Sterimol/B4: 5.43088	Sterimol/L: 20.771

Surface and Volume Properties
Accessible surface: 605.63	Positive charged surface: 350.557	Negative charged surface: 255.073	Volume: 318.375
Hydrophobic surface: 477.704	Hydrophilic surface: 127.926

Pharmacophoric Properties
Hydrogen bond donors: 1	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.