MMsINC Database Search


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MMsINC code: MMs00773312

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C20H23N3O4/c1-13(2)22(14(3)4)20(25)16-7-5-15(6-8-16)19(24)21-17-9-11-18(12-10-17)23(26)27/h5-14H,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=290.573 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -5.49408	SlogP: 4.1061	Reactive groups: 0

Topological Properties
Globularity: 0.0479613	Sterimol/B1: 2.2414	Sterimol/B2: 2.42815	Sterimol/B3: 5.11416
Sterimol/B4: 6.32464	Sterimol/L: 20.0019

Surface and Volume Properties
Accessible surface: 613.971	Positive charged surface: 318.918	Negative charged surface: 295.053	Volume: 346.875
Hydrophobic surface: 398.473	Hydrophilic surface: 215.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.