MMsINC Database Search


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MMsINC code: MMs00539575

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)C(=O)NC1CC1

InChI:

InChI=1/C19H19N3O3/c23-18(21-16-8-9-16)19(24)22-20-12-14-6-10-17(11-7-14)25-13-15-4-2-1-3-5-15/h1-7,10-12,16H,8-9,13H2,(H,21,23)(H,22,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.999 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.31348	SlogP: 2.2607	Reactive groups: 0

Topological Properties
Globularity: 0.0199012	Sterimol/B1: 2.87994	Sterimol/B2: 3.61613	Sterimol/B3: 3.62973
Sterimol/B4: 6.00879	Sterimol/L: 22.9125

Surface and Volume Properties
Accessible surface: 659.187	Positive charged surface: 390.724	Negative charged surface: 268.463	Volume: 329.25
Hydrophobic surface: 468.86	Hydrophilic surface: 190.327

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.