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MMsINC code: MMs02372449

Type: Tautomer
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C(NCN/C(/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/h2-11,21,24H,12-13H2,1H3,(H,20,23)(H,22,25)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3109 kcal/mol

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

Topological Properties
Globularity: 0.0803536	Sterimol/B1: 2.30554	Sterimol/B2: 2.6779	Sterimol/B3: 5.87403
Sterimol/B4: 6.95779	Sterimol/L: 18.5145

Surface and Volume Properties
Accessible surface: 638.606	Positive charged surface: 379.46	Negative charged surface: 259.146	Volume: 330
Hydrophobic surface: 519.139	Hydrophilic surface: 119.467

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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Parent related molecule:

MMs02372448
NCID-ZINC01857292