MMsINC Database Search


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MMsINC code: MMs00983851

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O1N=C(CC1C(=O)Nc1cc(OC)c(OC)cc1)c1cn(nc1C)CC

InChI:

InChI=1/C18H22N4O4/c1-5-22-10-13(11(2)20-22)14-9-17(26-21-14)18(23)19-12-6-7-15(24-3)16(8-12)25-4/h6-8,10,17H,5,9H2,1-4H3,(H,19,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.301 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -3.01594	SlogP: 2.62672	Reactive groups: 0

Topological Properties
Globularity: 0.0281414	Sterimol/B1: 2.33338	Sterimol/B2: 3.80036	Sterimol/B3: 4.73588
Sterimol/B4: 6.99507	Sterimol/L: 19.5672

Surface and Volume Properties
Accessible surface: 657.489	Positive charged surface: 477.369	Negative charged surface: 180.12	Volume: 340
Hydrophobic surface: 512.015	Hydrophilic surface: 145.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.