MMsINC Database Search


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MMsINC code: MMs00809256

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O(Cc1ccccc1)C(=O)/C(/NC(=O)c1ccc(cc1)C)=C\c1ccccc1

InChI:

InChI=1/C24H21NO3/c1-18-12-14-21(15-13-18)23(26)25-22(16-19-8-4-2-5-9-19)24(27)28-17-20-10-6-3-7-11-20/h2-16H,17H2,1H3,(H,25,26)/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.893 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -6.52027	SlogP: 4.77572	Reactive groups: 0

Topological Properties
Globularity: 0.0490029	Sterimol/B1: 2.5859	Sterimol/B2: 3.4497	Sterimol/B3: 4.0754
Sterimol/B4: 9.16889	Sterimol/L: 19.3253

Surface and Volume Properties
Accessible surface: 674.765	Positive charged surface: 372.926	Negative charged surface: 301.839	Volume: 372.5
Hydrophobic surface: 609.211	Hydrophilic surface: 65.554

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.