MMsINC Database Search


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MMsINC code: MMs03677700

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

OCCNC(=O)C(=O)NNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19N3O4/c22-12-11-19-17(24)18(25)21-20-16(23)15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,22H,11-12H2,(H,19,24)(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.353 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -3.48946	SlogP: 0.0744	Reactive groups: 0

Topological Properties
Globularity: 0.0695499	Sterimol/B1: 2.097	Sterimol/B2: 3.69653	Sterimol/B3: 4.28
Sterimol/B4: 8.72456	Sterimol/L: 17.8534

Surface and Volume Properties
Accessible surface: 622.577	Positive charged surface: 380.444	Negative charged surface: 242.133	Volume: 321.375
Hydrophobic surface: 430.347	Hydrophilic surface: 192.23

Pharmacophoric Properties
Hydrogen bond donors: 4	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.