MMsINC Database Search


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MMsINC code: MMs01261897

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)NC(=O)NC(C)(C)C

InChI:

InChI=1/C18H21N3O4/c1-11-9-13(12-7-5-6-8-14(12)19-11)16(23)25-10-15(22)20-17(24)21-18(2,3)4/h5-9H,10H2,1-4H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2376 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -4.05127	SlogP: 2.32432	Reactive groups: 0

Topological Properties
Globularity: 0.0187417	Sterimol/B1: 1.969	Sterimol/B2: 3.53496	Sterimol/B3: 3.69946
Sterimol/B4: 8.71042	Sterimol/L: 19.522

Surface and Volume Properties
Accessible surface: 624.871	Positive charged surface: 399.487	Negative charged surface: 220.341	Volume: 326.875
Hydrophobic surface: 437.265	Hydrophilic surface: 187.606

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.