MMsINC Database Search


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MMsINC code: MMs03243517

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

Oc1c2CCCN3CCCc(cc1N=Nc1ccccc1)c23

InChI:

InChI=1/C18H19N3O/c22-18-15-9-5-11-21-10-4-6-13(17(15)21)12-16(18)20-19-14-7-2-1-3-8-14/h1-3,7-8,12,22H,4-6,9-11H2/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.843 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.61442	SlogP: 4.50634	Reactive groups: 0

Topological Properties
Globularity: 0.0216077	Sterimol/B1: 2.90856	Sterimol/B2: 2.95004	Sterimol/B3: 4.42938
Sterimol/B4: 5.26069	Sterimol/L: 16.1924

Surface and Volume Properties
Accessible surface: 542.721	Positive charged surface: 374.266	Negative charged surface: 168.455	Volume: 293.125
Hydrophobic surface: 490.099	Hydrophilic surface: 52.622

Pharmacophoric Properties
Hydrogen bond donors: 1	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.