MMsINC Database Search


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MMsINC code: MMs01474503

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NC(=O)NC2CCCC2)=O)c1C

InChI:

InChI=1/C19H21N3O5/c1-12-16(17(22-27-12)13-7-3-2-4-8-13)18(24)26-11-15(23)21-19(25)20-14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-11H2,1H3,(H2,20,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9242 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -4.47855	SlogP: 2.57522	Reactive groups: 0

Topological Properties
Globularity: 0.0314354	Sterimol/B1: 2.15959	Sterimol/B2: 2.81786	Sterimol/B3: 4.08326
Sterimol/B4: 10.35	Sterimol/L: 18.6197

Surface and Volume Properties
Accessible surface: 660.932	Positive charged surface: 397.207	Negative charged surface: 263.725	Volume: 345.5
Hydrophobic surface: 504.608	Hydrophilic surface: 156.324

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.