MMsINC Database Search


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MMsINC code: MMs01998585

Type: Neutral
Formula: C₁₆H₁₉N₃O₄

SMILES:

O(CC)c1ccc(cc1)CC(=O)NC=1N(C)C(=O)N(C)C(=O)C=1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6034 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.93536	SlogP: 1.10917	Reactive groups: 0

Topological Properties
Globularity: 0.0881023	Sterimol/B1: 2.73429	Sterimol/B2: 3.88341	Sterimol/B3: 4.5396
Sterimol/B4: 6.03734	Sterimol/L: 17.7325

Surface and Volume Properties
Accessible surface: 571.866	Positive charged surface: 407.653	Negative charged surface: 164.213	Volume: 297.875
Hydrophobic surface: 424.752	Hydrophilic surface: 147.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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.