MMsINC Database Search


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MMsINC code: MMs01009513

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C)c1ccccc1CNC(=O)NC1=CNc2c(cccc2OC)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.293 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -3.85566	SlogP: 2.9192	Reactive groups: 1

Topological Properties
Globularity: 0.0202745	Sterimol/B1: 2.34018	Sterimol/B2: 2.59004	Sterimol/B3: 3.67865
Sterimol/B4: 7.32425	Sterimol/L: 19.1599

Surface and Volume Properties
Accessible surface: 629.702	Positive charged surface: 440.68	Negative charged surface: 189.022	Volume: 329.5
Hydrophobic surface: 502.758	Hydrophilic surface: 126.944

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.