MMsINC Database Search


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MMsINC code: MMs00689541

Type: Neutral
Formula: C₂₃H₁₈N₂O₂

SMILES:

o1c2cc(ccc2nc1-c1ccc(NC(=O)\C=C\c2ccccc2)cc1)C

InChI:

InChI=1/C23H18N2O2/c1-16-7-13-20-21(15-16)27-23(25-20)18-9-11-19(12-10-18)24-22(26)14-8-17-5-3-2-4-6-17/h2-15H,1H3,(H,24,26)/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7346 kcal/mol

Physical Properties
Molecular Weight: 354.409 g/mol	logS: -7.65028	SlogP: 5.45512	Reactive groups: 0

Topological Properties
Globularity: 0.00593356	Sterimol/B1: 2.31082	Sterimol/B2: 2.96048	Sterimol/B3: 3.90181
Sterimol/B4: 4.75006	Sterimol/L: 23.4613

Surface and Volume Properties
Accessible surface: 660.519	Positive charged surface: 362.085	Negative charged surface: 298.434	Volume: 348
Hydrophobic surface: 576.474	Hydrophilic surface: 84.045

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.