MMsINC Database Search


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MMsINC code: MMs03320235

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)\C=C\1/N=C(N(C)C/1=O)c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O2/c1-13-4-8-15(9-5-13)18-20-17(19(22)21(18)2)12-14-6-10-16(23-3)11-7-14/h4-12H,1-3H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.566 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.91951	SlogP: 3.26332	Reactive groups: 0

Topological Properties
Globularity: 0.0260634	Sterimol/B1: 2.87217	Sterimol/B2: 3.32095	Sterimol/B3: 4.33079
Sterimol/B4: 4.50248	Sterimol/L: 18.8126

Surface and Volume Properties
Accessible surface: 579.386	Positive charged surface: 386.902	Negative charged surface: 192.484	Volume: 304
Hydrophobic surface: 523.937	Hydrophilic surface: 55.449

Pharmacophoric Properties
Hydrogen bond donors: 0	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.