MMsINC Database Search


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MMsINC code: MMs01400687

Type: Neutral
Formula: C₁₉H₂₁N₃O₅

SMILES:

O=C1N(CC(OCC(=O)c2c3c([nH]c2)cccc3)=O)C(=O)NC1(CC)CC

InChI:

InChI=1/C19H21N3O5/c1-3-19(4-2)17(25)22(18(26)21-19)10-16(24)27-11-15(23)13-9-20-14-8-6-5-7-12(13)14/h5-9,20H,3-4,10-11H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3032 kcal/mol

Physical Properties
Molecular Weight: 371.393 g/mol	logS: -3.88977	SlogP: 2.0044	Reactive groups: 1

Topological Properties
Globularity: 0.0251994	Sterimol/B1: 2.54162	Sterimol/B2: 3.66596	Sterimol/B3: 4.30198
Sterimol/B4: 6.56374	Sterimol/L: 19.5316

Surface and Volume Properties
Accessible surface: 622.244	Positive charged surface: 369.996	Negative charged surface: 246.825	Volume: 342.25
Hydrophobic surface: 396.055	Hydrophilic surface: 226.189

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.