MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01072228

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

O=C(Nc1ccc(N(C(=O)C)C)cc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H19N3O3/c1-12(22)19-15-6-4-14(5-7-15)18(24)20-16-8-10-17(11-9-16)21(3)13(2)23/h4-11H,1-3H3,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.615 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.66778	SlogP: 2.88	Reactive groups: 0

Topological Properties
Globularity: 0.0107727	Sterimol/B1: 2.87284	Sterimol/B2: 2.90566	Sterimol/B3: 2.96649
Sterimol/B4: 4.90301	Sterimol/L: 20.2409

Surface and Volume Properties
Accessible surface: 592.228	Positive charged surface: 359.415	Negative charged surface: 232.813	Volume: 310.5
Hydrophobic surface: 471.304	Hydrophilic surface: 120.924

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.