MMsINC Database Search


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MMsINC code: MMs00383773

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCc2cccnc2)cc1)CCC

InChI:

InChI=1/C18H19N3O4/c1-2-10-25-18(24)14-5-7-15(8-6-14)21-17(23)16(22)20-12-13-4-3-9-19-11-13/h3-9,11H,2,10,12H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0125 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -3.18001	SlogP: 2.1697	Reactive groups: 0

Topological Properties
Globularity: 0.0242932	Sterimol/B1: 3.36714	Sterimol/B2: 3.61187	Sterimol/B3: 4.09248
Sterimol/B4: 4.80269	Sterimol/L: 22.1583

Surface and Volume Properties
Accessible surface: 643.291	Positive charged surface: 427.089	Negative charged surface: 216.202	Volume: 323.25
Hydrophobic surface: 465.241	Hydrophilic surface: 178.05

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.