MMsINC Database Search


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MMsINC code: MMs00090884

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C21H21NO2/c1-15-14-21(2,3)22-19-11-10-17(13-18(15)19)24-20(23)12-9-16-7-5-4-6-8-16/h4-14,22H,1-3H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9598 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.41426	SlogP: 4.9128	Reactive groups: 0

Topological Properties
Globularity: 0.0575214	Sterimol/B1: 2.30662	Sterimol/B2: 2.50713	Sterimol/B3: 5.43895
Sterimol/B4: 7.23548	Sterimol/L: 19.2315

Surface and Volume Properties
Accessible surface: 609.071	Positive charged surface: 359.445	Negative charged surface: 249.627	Volume: 330
Hydrophobic surface: 514.153	Hydrophilic surface: 94.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.