MMsINC Database Search


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MMsINC code: MMs00383715

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

OCCCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccncc1

InChI:

InChI=1/C18H19N3O3/c22-12-4-9-20-18(24)16(13-14-7-10-19-11-8-14)21-17(23)15-5-2-1-3-6-15/h1-3,5-8,10-11,13,22H,4,9,12H2,(H,20,24)(H,21,23)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.625 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -2.78394	SlogP: 1.3511	Reactive groups: 0

Topological Properties
Globularity: 0.0379068	Sterimol/B1: 2.68244	Sterimol/B2: 3.19023	Sterimol/B3: 3.51562
Sterimol/B4: 9.75454	Sterimol/L: 17.6281

Surface and Volume Properties
Accessible surface: 593.069	Positive charged surface: 394.823	Negative charged surface: 198.246	Volume: 313.75
Hydrophobic surface: 454.46	Hydrophilic surface: 138.609

Pharmacophoric Properties
Hydrogen bond donors: 3	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.