MMsINC Database Search


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MMsINC code: MMs01348484

Type: Neutral
Formula: C₁₆H₁₉N₃O₃

SMILES:

O1CCN(CC1)C(=O)C1C(NC(=O)NC1=C)c1ccccc1

InChI:

InChI=1/C16H19N3O3/c1-11-13(15(20)19-7-9-22-10-8-19)14(18-16(21)17-11)12-5-3-2-4-6-12/h2-6,13-14H,1,7-10H2,(H2,17,18,21)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1827 kcal/mol

Physical Properties
Molecular Weight: 301.346 g/mol	logS: -2.19739	SlogP: 1.1247	Reactive groups: 1

Topological Properties
Globularity: 0.191155	Sterimol/B1: 2.46987	Sterimol/B2: 3.82304	Sterimol/B3: 5.75533
Sterimol/B4: 5.87201	Sterimol/L: 14.4336

Surface and Volume Properties
Accessible surface: 506.371	Positive charged surface: 349.193	Negative charged surface: 157.179	Volume: 285.5
Hydrophobic surface: 367.734	Hydrophilic surface: 138.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.