MMsINC Database Search


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MMsINC code: MMs02688419

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(C(CC)C(=O)NC=1N(C)C(=O)N(C)C(=O)C=1)c1ccccc1

InChI:

InChI=1/C16H19N3O4/c1-4-12(23-11-8-6-5-7-9-11)15(21)17-13-10-14(20)19(3)16(22)18(13)2/h5-10,12H,4H2,1-3H3,(H,17,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3516 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -3.1021	SlogP: 1.3254	Reactive groups: 0

Topological Properties
Globularity: 0.0524508	Sterimol/B1: 2.54781	Sterimol/B2: 3.64555	Sterimol/B3: 3.78695
Sterimol/B4: 6.82161	Sterimol/L: 16.7172

Surface and Volume Properties
Accessible surface: 557.731	Positive charged surface: 366.17	Negative charged surface: 191.561	Volume: 297
Hydrophobic surface: 419.673	Hydrophilic surface: 138.058

Pharmacophoric Properties
Hydrogen bond donors: 1	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.