MMsINC Database Search


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MMsINC code: MMs01661417

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

OCCNC(=O)CCc1nc2c(n1-c1ccccc1)cccc2

InChI:

InChI=1/C18H19N3O2/c22-13-12-19-18(23)11-10-17-20-15-8-4-5-9-16(15)21(17)14-6-2-1-3-7-14/h1-9,22H,10-13H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4816 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -3.24125	SlogP: 2.06657	Reactive groups: 0

Topological Properties
Globularity: 0.0954844	Sterimol/B1: 2.53872	Sterimol/B2: 3.57813	Sterimol/B3: 3.94944
Sterimol/B4: 9.53515	Sterimol/L: 16.2981

Surface and Volume Properties
Accessible surface: 586.799	Positive charged surface: 383.046	Negative charged surface: 203.753	Volume: 304.875
Hydrophobic surface: 464.266	Hydrophilic surface: 122.533

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

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Ions/Tautomers related molecules: no related molecules available.