MMsINC Database Search


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MMsINC code: MMs02832656

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

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

InChI:

InChI=1/C21H23NO3/c1-15(2)14-25-21(24)18-9-11-19(12-10-18)22-20(23)13-8-17-6-4-16(3)5-7-17/h4-13,15H,14H2,1-3H3,(H,22,23)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1385 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.44709	SlogP: 4.45972	Reactive groups: 0

Topological Properties
Globularity: 0.0142216	Sterimol/B1: 2.73026	Sterimol/B2: 2.96929	Sterimol/B3: 3.61824
Sterimol/B4: 4.74339	Sterimol/L: 23.2125

Surface and Volume Properties
Accessible surface: 667.904	Positive charged surface: 398.865	Negative charged surface: 269.039	Volume: 345.5
Hydrophobic surface: 542.07	Hydrophilic surface: 125.834

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.