MMsINC Database Search


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MMsINC code: MMs01457274

Type: Neutral
Formula: C₁₆H₁₉N₃O₅

SMILES:

O=C1N(CC(=O)NC(OCC)=O)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C16H19N3O5/c1-4-24-15(23)17-12(20)9-19-13(21)16(3,18-14(19)22)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H,18,22)(H,17,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8206 kcal/mol

Physical Properties
Molecular Weight: 333.344 g/mol	logS: -3.56743	SlogP: 1.34622	Reactive groups: 0

Topological Properties
Globularity: 0.0459378	Sterimol/B1: 3.27723	Sterimol/B2: 3.83218	Sterimol/B3: 4.30992
Sterimol/B4: 4.90048	Sterimol/L: 19.8125

Surface and Volume Properties
Accessible surface: 586.853	Positive charged surface: 369.648	Negative charged surface: 217.205	Volume: 304.25
Hydrophobic surface: 369.903	Hydrophilic surface: 216.95

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.