MMsINC Database Search


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MMsINC code: MMs00137412

Type: Neutral
Formula: C₁₈H₁₉N₃O₃

SMILES:

o1nc(nc1-c1ccc(OCC)cc1)-c1ccc(nc1OCC)C

InChI:

InChI=1/C18H19N3O3/c1-4-22-14-9-7-13(8-10-14)17-20-16(21-24-17)15-11-6-12(3)19-18(15)23-5-2/h6-11H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3429 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -6.15926	SlogP: 3.90442	Reactive groups: 0

Topological Properties
Globularity: 0.00710726	Sterimol/B1: 2.37623	Sterimol/B2: 2.50658	Sterimol/B3: 4.76699
Sterimol/B4: 5.97812	Sterimol/L: 18.9515

Surface and Volume Properties
Accessible surface: 622.173	Positive charged surface: 410.909	Negative charged surface: 211.264	Volume: 315.375
Hydrophobic surface: 512.775	Hydrophilic surface: 109.398

Pharmacophoric Properties
Hydrogen bond donors: 0	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.