MMsINC Database Search


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MMsINC code: MMs01686121

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(=O)N)C(=O)N)c1c(cccc1C)C

InChI:

InChI=1/C18H19N3O4/c1-10-4-3-5-11(2)16(10)25-9-15(22)21-14-7-12(17(19)23)6-13(8-14)18(20)24/h3-8H,9H2,1-2H3,(H2,19,23)(H2,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.25687	SlogP: 1.51874	Reactive groups: 0

Topological Properties
Globularity: 0.0496806	Sterimol/B1: 2.23467	Sterimol/B2: 2.93813	Sterimol/B3: 5.15099
Sterimol/B4: 6.99128	Sterimol/L: 17.8867

Surface and Volume Properties
Accessible surface: 599.78	Positive charged surface: 357.484	Negative charged surface: 242.296	Volume: 318.625
Hydrophobic surface: 345.735	Hydrophilic surface: 254.045

Pharmacophoric Properties
Hydrogen bond donors: 3	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.