MMsINC Database Search


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MMsINC code: MMs01025247

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O1c2cccnc2N(CC(=O)NC(CC)C)C(=O)C1c1ccccc1

InChI:

InChI=1/C19H21N3O3/c1-3-13(2)21-16(23)12-22-18-15(10-7-11-20-18)25-17(19(22)24)14-8-5-4-6-9-14/h4-11,13,17H,3,12H2,1-2H3,(H,21,23)/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.234 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.52998	SlogP: 2.5585	Reactive groups: 0

Topological Properties
Globularity: 0.0706939	Sterimol/B1: 2.72361	Sterimol/B2: 3.14348	Sterimol/B3: 3.92603
Sterimol/B4: 8.35932	Sterimol/L: 15.9666

Surface and Volume Properties
Accessible surface: 597.312	Positive charged surface: 385.273	Negative charged surface: 212.039	Volume: 328.625
Hydrophobic surface: 474.253	Hydrophilic surface: 123.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.