MMsINC Database Search


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MMsINC code: MMs01191346

Type: Neutral
Formula: C₁₉H₂₅N₃O

SMILES:

O=C(NCCc1ncccc1)c1n(CC=C)c(C)c(CC)c1C

InChI:

InChI=1/C19H25N3O/c1-5-13-22-15(4)17(6-2)14(3)18(22)19(23)21-12-10-16-9-7-8-11-20-16/h5,7-9,11H,1,6,10,12-13H2,2-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.868 kcal/mol

Physical Properties
Molecular Weight: 311.429 g/mol	logS: -2.39109	SlogP: 3.48718	Reactive groups: 0

Topological Properties
Globularity: 0.0706551	Sterimol/B1: 2.26531	Sterimol/B2: 2.55836	Sterimol/B3: 5.12826
Sterimol/B4: 8.6489	Sterimol/L: 17.1029

Surface and Volume Properties
Accessible surface: 623.709	Positive charged surface: 416.773	Negative charged surface: 206.936	Volume: 335.125
Hydrophobic surface: 501.356	Hydrophilic surface: 122.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.