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MMsINC code: MMs02679746

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

Oc1ccc(cc1)-c1nc2n(c1NCC(OCC)=O)C(=CC=C2)C

InChI:

InChI=1/C18H19N3O3/c1-3-24-16(23)11-19-18-17(13-7-9-14(22)10-8-13)20-15-6-4-5-12(2)21(15)18/h4-10,19,22H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.184 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -3.79821	SlogP: 3.1183	Reactive groups: 1

Topological Properties
Globularity: 0.0841353	Sterimol/B1: 2.39311	Sterimol/B2: 2.43591	Sterimol/B3: 4.47518
Sterimol/B4: 9.62631	Sterimol/L: 15.2743

Surface and Volume Properties
Accessible surface: 583.012	Positive charged surface: 367.303	Negative charged surface: 215.709	Volume: 312.125
Hydrophobic surface: 451.886	Hydrophilic surface: 131.126

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.