MMsINC Database Search


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MMsINC code: MMs02811163

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O(C(=O)c1ccccc1)c1cc(ccc1)\C=N\NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H18N2O3/c1-16-10-12-18(13-11-16)21(25)24-23-15-17-6-5-9-20(14-17)27-22(26)19-7-3-2-4-8-19/h2-15H,1H3,(H,24,25)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.053 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.12613	SlogP: 3.97812	Reactive groups: 0

Topological Properties
Globularity: 0.0171166	Sterimol/B1: 2.53967	Sterimol/B2: 3.43811	Sterimol/B3: 3.71739
Sterimol/B4: 8.03808	Sterimol/L: 21.8713

Surface and Volume Properties
Accessible surface: 668.651	Positive charged surface: 369.8	Negative charged surface: 298.851	Volume: 348.375
Hydrophobic surface: 562.476	Hydrophilic surface: 106.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.