MMsINC Database Search


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MMsINC code: MMs01116072

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(CC(=O)N\N=C/c1ccc(OCC(=O)N)cc1)c1ccc(cc1)C

InChI:

InChI=1/C18H19N3O4/c1-13-2-6-15(7-3-13)25-12-18(23)21-20-10-14-4-8-16(9-5-14)24-11-17(19)22/h2-10H,11-12H2,1H3,(H2,19,22)(H,21,23)/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.255 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.41783	SlogP: 1.38822	Reactive groups: 0

Topological Properties
Globularity: 0.0116503	Sterimol/B1: 2.41011	Sterimol/B2: 2.76186	Sterimol/B3: 3.02681
Sterimol/B4: 8.57767	Sterimol/L: 19.5022

Surface and Volume Properties
Accessible surface: 635.261	Positive charged surface: 385.624	Negative charged surface: 249.638	Volume: 325.625
Hydrophobic surface: 420.453	Hydrophilic surface: 214.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.