MMsINC Database Search


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MMsINC code: MMs01400745

Type: Neutral
Formula: C₁₈H₂₃N₃O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2ccccc2C)=O)C(=O)NC1(CC)CC

InChI:

InChI=1/C18H23N3O5/c1-4-18(5-2)16(24)21(17(25)20-18)10-15(23)26-11-14(22)19-13-9-7-6-8-12(13)3/h6-9H,4-5,10-11H2,1-3H3,(H,19,22)(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2349 kcal/mol

Physical Properties
Molecular Weight: 361.398 g/mol	logS: -3.65752	SlogP: 1.58732	Reactive groups: 1

Topological Properties
Globularity: 0.0284578	Sterimol/B1: 2.5729	Sterimol/B2: 3.50249	Sterimol/B3: 4.2734
Sterimol/B4: 7.0005	Sterimol/L: 19.022

Surface and Volume Properties
Accessible surface: 631.243	Positive charged surface: 395.89	Negative charged surface: 235.354	Volume: 338.25
Hydrophobic surface: 443.957	Hydrophilic surface: 187.286

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.