MMsINC Database Search


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MMsINC code: MMs01924197

Type: Neutral
Formula: C₁₇H₁₉N₃O₃

SMILES:

OC(=O)CC(NCc1ccccc1)C(=O)Nc1cc(N)ccc1

InChI:

InChI=1/C17H19N3O3/c18-13-7-4-8-14(9-13)20-17(23)15(10-16(21)22)19-11-12-5-2-1-3-6-12/h1-9,15,19H,10-11,18H2,(H,20,23)(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6816 kcal/mol

Physical Properties
Molecular Weight: 313.357 g/mol	logS: -2.72045	SlogP: 2.1068	Reactive groups: 0

Topological Properties
Globularity: 0.0708656	Sterimol/B1: 3.00549	Sterimol/B2: 3.4423	Sterimol/B3: 4.48159
Sterimol/B4: 6.87048	Sterimol/L: 16.4276

Surface and Volume Properties
Accessible surface: 574.26	Positive charged surface: 353.934	Negative charged surface: 220.327	Volume: 299.25
Hydrophobic surface: 390.392	Hydrophilic surface: 183.868

Pharmacophoric Properties
Hydrogen bond donors: 5	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.