MMsINC Database Search


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MMsINC code: MMs01953294

Type: Neutral
Formula: C₂₁H₁₉N₃O₅

SMILES:

O=C\1N(c2cc(C)c(cc2)C)C(=O)NC(=O)/C/1=C/Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C21H19N3O5/c1-12-7-8-16(9-13(12)2)24-19(26)17(18(25)23-21(24)28)11-22-15-6-4-5-14(10-15)20(27)29-3/h4-11,22H,1-3H3,(H,23,25,28)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9014 kcal/mol

Physical Properties
Molecular Weight: 393.399 g/mol	logS: -5.44819	SlogP: 2.66884	Reactive groups: 0

Topological Properties
Globularity: 0.0235282	Sterimol/B1: 2.86279	Sterimol/B2: 4.12673	Sterimol/B3: 4.46081
Sterimol/B4: 5.97805	Sterimol/L: 21.746

Surface and Volume Properties
Accessible surface: 665.533	Positive charged surface: 393.815	Negative charged surface: 271.718	Volume: 356.625
Hydrophobic surface: 482.331	Hydrophilic surface: 183.202

Pharmacophoric Properties
Hydrogen bond donors: 2	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.