MMsINC Database Search


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MMsINC code: MMs00843502

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O=C(N1CCCC1)c1cc(nc2c1cccc2)Nc1ccccc1

InChI:

InChI=1/C20H19N3O/c24-20(23-12-6-7-13-23)17-14-19(21-15-8-2-1-3-9-15)22-18-11-5-4-10-16(17)18/h1-5,8-11,14H,6-7,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5181 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -4.49752	SlogP: 4.2144	Reactive groups: 0

Topological Properties
Globularity: 0.0479313	Sterimol/B1: 3.27983	Sterimol/B2: 3.5161	Sterimol/B3: 3.53256
Sterimol/B4: 8.0581	Sterimol/L: 15.9598

Surface and Volume Properties
Accessible surface: 573.639	Positive charged surface: 363.967	Negative charged surface: 204.219	Volume: 312.5
Hydrophobic surface: 510.76	Hydrophilic surface: 62.879

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.