MMsINC Database Search


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MMsINC code: MMs00066336

Type: Neutral
Formula: C₂₀H₂₁NO₂

SMILES:

O(CC(=O)c1ccccc1)c1cc2c(NC(C=C2C)(C)C)cc1

InChI:

InChI=1/C20H21NO2/c1-14-12-20(2,3)21-18-10-9-16(11-17(14)18)23-13-19(22)15-7-5-4-6-8-15/h4-12,21H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2831 kcal/mol

Physical Properties
Molecular Weight: 307.393 g/mol	logS: -4.94401	SlogP: 4.5557	Reactive groups: 0

Topological Properties
Globularity: 0.025018	Sterimol/B1: 1.969	Sterimol/B2: 2.68732	Sterimol/B3: 3.9404
Sterimol/B4: 7.0739	Sterimol/L: 18.3739

Surface and Volume Properties
Accessible surface: 585.521	Positive charged surface: 356.681	Negative charged surface: 228.84	Volume: 316
Hydrophobic surface: 481.907	Hydrophilic surface: 103.614

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.