MMsINC Database Search


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MMsINC code: MMs01396496

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O(C)c1ccccc1CNC(=O)CN1C(=O)C2(NC1=O)CCCC2

InChI:

InChI=1/C17H21N3O4/c1-24-13-7-3-2-6-12(13)10-18-14(21)11-20-15(22)17(19-16(20)23)8-4-5-9-17/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3475 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -2.98126	SlogP: 1.4424	Reactive groups: 0

Topological Properties
Globularity: 0.048845	Sterimol/B1: 2.30681	Sterimol/B2: 3.08024	Sterimol/B3: 3.61288
Sterimol/B4: 7.78776	Sterimol/L: 17.6532

Surface and Volume Properties
Accessible surface: 600.701	Positive charged surface: 419.157	Negative charged surface: 181.544	Volume: 310.125
Hydrophobic surface: 456.785	Hydrophilic surface: 143.916

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.