MMsINC Database Search


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MMsINC code: MMs03297628

Type: Neutral
Formula: C₂₂H₁₇N₃O₄

SMILES:

O(C(n1nnc2c1cccc2)c1ccc(cc1)C(OC)=O)C(=O)c1ccccc1

InChI:

InChI=1/C22H17N3O4/c1-28-21(26)17-13-11-15(12-14-17)20(29-22(27)16-7-3-2-4-8-16)25-19-10-6-5-9-18(19)23-24-25/h2-14,20H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6953 kcal/mol

Physical Properties
Molecular Weight: 387.395 g/mol	logS: -5.2571	SlogP: 3.7173	Reactive groups: 0

Topological Properties
Globularity: 0.099839	Sterimol/B1: 3.90055	Sterimol/B2: 3.93453	Sterimol/B3: 4.11225
Sterimol/B4: 10.3843	Sterimol/L: 17.0048

Surface and Volume Properties
Accessible surface: 653.976	Positive charged surface: 356.633	Negative charged surface: 297.342	Volume: 361.125
Hydrophobic surface: 536.639	Hydrophilic surface: 117.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.