MMsINC Database Search


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MMsINC code: MMs03217360

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C(Nc1ccc(N)cc1)CCCCC(=O)Nc1ccc(N)cc1

InChI:

InChI=1/C18H22N4O2/c19-13-5-9-15(10-6-13)21-17(23)3-1-2-4-18(24)22-16-11-7-14(20)8-12-16/h5-12H,1-4,19-20H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.355 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.19254	SlogP: 2.9886	Reactive groups: 0

Topological Properties
Globularity: 0.015256	Sterimol/B1: 2.0974	Sterimol/B2: 2.67663	Sterimol/B3: 3.60089
Sterimol/B4: 4.65594	Sterimol/L: 22.7684

Surface and Volume Properties
Accessible surface: 629.977	Positive charged surface: 431.273	Negative charged surface: 198.704	Volume: 324.75
Hydrophobic surface: 423.594	Hydrophilic surface: 206.383

Pharmacophoric Properties
Hydrogen bond donors: 4	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.