MMsINC Database Search


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MMsINC code: MMs00123178

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O=C1N(CN(C(=O)C)c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C17H14N2O3/c1-12(20)18(13-7-3-2-4-8-13)11-19-16(21)14-9-5-6-10-15(14)17(19)22/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.457 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.53803	SlogP: 2.2932	Reactive groups: 0

Topological Properties
Globularity: 0.139643	Sterimol/B1: 2.23194	Sterimol/B2: 2.71429	Sterimol/B3: 5.25224
Sterimol/B4: 6.85874	Sterimol/L: 13.8221

Surface and Volume Properties
Accessible surface: 501.068	Positive charged surface: 282.925	Negative charged surface: 218.143	Volume: 274.5
Hydrophobic surface: 408.329	Hydrophilic surface: 92.739

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.