MMsINC Database Search


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MMsINC code: MMs02269023

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=C(NCCCCCCNC(=O)c1ncccc1)c1ncccc1

InChI:

InChI=1/C18H22N4O2/c23-17(15-9-3-7-11-19-15)21-13-5-1-2-6-14-22-18(24)16-10-4-8-12-20-16/h3-4,7-12H,1-2,5-6,13-14H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8898 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.06812	SlogP: 2.1968	Reactive groups: 0

Topological Properties
Globularity: 0.00555449	Sterimol/B1: 2.3741	Sterimol/B2: 2.37697	Sterimol/B3: 3.7871
Sterimol/B4: 4.65157	Sterimol/L: 23.2498

Surface and Volume Properties
Accessible surface: 646.404	Positive charged surface: 459.625	Negative charged surface: 186.779	Volume: 332.375
Hydrophobic surface: 521.904	Hydrophilic surface: 124.5

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.