MMsINC Database Search


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MMsINC code: MMs00384400

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

o1nc(nc1CNC(=O)CCc1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H19N3O3/c1-24-16-10-8-15(9-11-16)19-21-18(25-22-19)13-20-17(23)12-7-14-5-3-2-4-6-14/h2-6,8-11H,7,12-13H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3703 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.09153	SlogP: 3.26057	Reactive groups: 0

Topological Properties
Globularity: 0.0391397	Sterimol/B1: 2.61461	Sterimol/B2: 3.31851	Sterimol/B3: 4.01556
Sterimol/B4: 7.03559	Sterimol/L: 20.585

Surface and Volume Properties
Accessible surface: 644.463	Positive charged surface: 399.71	Negative charged surface: 244.753	Volume: 324.75
Hydrophobic surface: 527.836	Hydrophilic surface: 116.627

Pharmacophoric Properties
Hydrogen bond donors: 1	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.