MMsINC Database Search


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MMsINC code: MMs01049807

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C)c1ccc(OC)cc1C1N=C(NC(=O)C1)NC(=O)c1ccccc1

InChI:

InChI=1/C19H19N3O4/c1-25-13-8-9-16(26-2)14(10-13)15-11-17(23)21-19(20-15)22-18(24)12-6-4-3-5-7-12/h3-10,15H,11H2,1-2H3,(H2,20,21,22,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2894 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -4.14104	SlogP: 2.1463	Reactive groups: 0

Topological Properties
Globularity: 0.054914	Sterimol/B1: 2.34576	Sterimol/B2: 2.42008	Sterimol/B3: 4.73362
Sterimol/B4: 10.5708	Sterimol/L: 16.6232

Surface and Volume Properties
Accessible surface: 609.688	Positive charged surface: 413.992	Negative charged surface: 195.697	Volume: 327.5
Hydrophobic surface: 476.793	Hydrophilic surface: 132.895

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.