MMsINC Database Search


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MMsINC code: MMs00103854

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1C(C(=O)C)C(N(Cc2ccccc2)C1=O)c1cccnc1

InChI:

InChI=1/C18H16N2O3/c1-12(21)15-16(14-8-5-9-19-10-14)20(18(23)17(15)22)11-13-6-3-2-4-7-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1342 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -2.51016	SlogP: 2.3013	Reactive groups: 0

Topological Properties
Globularity: 0.267304	Sterimol/B1: 2.49677	Sterimol/B2: 3.24666	Sterimol/B3: 5.67027
Sterimol/B4: 8.89142	Sterimol/L: 12.6716

Surface and Volume Properties
Accessible surface: 528.029	Positive charged surface: 300.052	Negative charged surface: 227.976	Volume: 294.375
Hydrophobic surface: 410.054	Hydrophilic surface: 117.975

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00103856
ASINEX-ZINC00268511