MMsINC Database Search


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MMsINC code: MMs02677684

Type: Neutral
Formula: C₁₇H₁₆N₂O₄

SMILES:

O=C1N(O)C(=O)c2c3c1ccc(c3ccc2)C(=O)N(CC)CC

InChI:

InChI=1/C17H16N2O4/c1-3-18(4-2)15(20)11-8-9-13-14-10(11)6-5-7-12(14)16(21)19(23)17(13)22/h5-9,23H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8931 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -4.41655	SlogP: 2.307	Reactive groups: 0

Topological Properties
Globularity: 0.100773	Sterimol/B1: 2.19477	Sterimol/B2: 4.23876	Sterimol/B3: 5.74121
Sterimol/B4: 5.92851	Sterimol/L: 15.2882

Surface and Volume Properties
Accessible surface: 519.393	Positive charged surface: 298.765	Negative charged surface: 212.472	Volume: 283.125
Hydrophobic surface: 322.807	Hydrophilic surface: 196.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.