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MMsINC code: MMs02372448

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C(NCNC(=O)\C(=C(/O)\NCc1ccccc1)\C)c1ccccc1

InChI:

InChI=1/C19H21N3O3/c1-14(17(23)20-12-15-8-4-2-5-9-15)18(24)21-13-22-19(25)16-10-6-3-7-11-16/h2-11,20,23H,12-13H2,1H3,(H,21,24)(H,22,25)/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.9838 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.19673	SlogP: 2.3358	Reactive groups: 0

Topological Properties
Globularity: 0.0647359	Sterimol/B1: 2.30775	Sterimol/B2: 3.44157	Sterimol/B3: 3.90253
Sterimol/B4: 8.95277	Sterimol/L: 17.8939

Surface and Volume Properties
Accessible surface: 649.777	Positive charged surface: 384.661	Negative charged surface: 265.116	Volume: 334.875
Hydrophobic surface: 518.881	Hydrophilic surface: 130.896

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02372451 NCID-ZINC01857292	MMs02372450 NCID-ZINC01857292	MMs02372449 NCID-ZINC01857292
MMs02372452 NCID-ZINC01857292