MMsINC Database Search


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MMsINC code: MMs00254556

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O1C2=C(C(CC1=O)c1cccnc1)C(=O)N(c1c2cccc1)C

InChI:

InChI=1/C18H14N2O3/c1-20-14-7-3-2-6-12(14)17-16(18(20)22)13(9-15(21)23-17)11-5-4-8-19-10-11/h2-8,10,13H,9H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3965 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -3.38927	SlogP: 2.4998	Reactive groups: 0

Topological Properties
Globularity: 0.0862878	Sterimol/B1: 1.969	Sterimol/B2: 2.81286	Sterimol/B3: 4.29553
Sterimol/B4: 8.95548	Sterimol/L: 13.8865

Surface and Volume Properties
Accessible surface: 498.467	Positive charged surface: 328.418	Negative charged surface: 170.049	Volume: 280.875
Hydrophobic surface: 409.517	Hydrophilic surface: 88.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.