MMsINC Database Search


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MMsINC code: MMs02198240

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(Nc1ncccc1)c1ccc(cc1)-c1ncc(cc1)CCC

InChI:

InChI=1/C20H19N3O/c1-2-5-15-7-12-18(22-14-15)16-8-10-17(11-9-16)20(24)23-19-6-3-4-13-21-19/h3-4,6-14H,2,5H2,1H3,(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3333 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.73594	SlogP: 4.34837	Reactive groups: 0

Topological Properties
Globularity: 0.00933838	Sterimol/B1: 2.48369	Sterimol/B2: 3.31927	Sterimol/B3: 3.65105
Sterimol/B4: 4.39942	Sterimol/L: 21.4358

Surface and Volume Properties
Accessible surface: 602.263	Positive charged surface: 383.676	Negative charged surface: 213.409	Volume: 320.75
Hydrophobic surface: 511.202	Hydrophilic surface: 91.061

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.