MMsINC Database Search


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MMsINC code: MMs01967504

Type: Neutral
Formula: C₁₈H₂₀N₄O₄

SMILES:

O=C1N(C)C(=O)N(C)C(=C1)CNC(=O)CNC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H20N4O4/c1-21-14(10-17(25)22(2)18(21)26)11-19-16(24)12-20-15(23)9-8-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,19,24)(H,20,23)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.25 kcal/mol

Physical Properties
Molecular Weight: 356.382 g/mol	logS: -3.11873	SlogP: 0.3399	Reactive groups: 0

Topological Properties
Globularity: 0.0256975	Sterimol/B1: 2.28076	Sterimol/B2: 2.82859	Sterimol/B3: 4.68588
Sterimol/B4: 5.43556	Sterimol/L: 21.8512

Surface and Volume Properties
Accessible surface: 643.646	Positive charged surface: 401.197	Negative charged surface: 242.45	Volume: 334.5
Hydrophobic surface: 461.601	Hydrophilic surface: 182.045

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.