MMsINC Database Search


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MMsINC code: MMs00254995

Type: Neutral
Formula: C₂₂H₁₉N₃O₅

SMILES:

o1c(ccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NC)-c1cc([N+](=O)[O-])
ccc1

InChI:

InChI=1/C22H19N3O5/c1-14-6-8-15(9-7-14)21(26)24-19(22(27)23-2)13-18-10-11-20(30-18)16-4-3-5-17(12-16)25(28)29/h3-13H,1-2H3,(H,23,27)(H,24,26)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.379 kcal/mol

Physical Properties
Molecular Weight: 405.41 g/mol	logS: -7.45375	SlogP: 3.68012	Reactive groups: 0

Topological Properties
Globularity: 0.00892498	Sterimol/B1: 2.97517	Sterimol/B2: 3.15991	Sterimol/B3: 5.34771
Sterimol/B4: 6.16087	Sterimol/L: 19.8998

Surface and Volume Properties
Accessible surface: 653.588	Positive charged surface: 345.988	Negative charged surface: 307.6	Volume: 371.5
Hydrophobic surface: 513.926	Hydrophilic surface: 139.662

Pharmacophoric Properties
Hydrogen bond donors: 2	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.