MMsINC Database Search


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MMsINC code: MMs02082592

Type: Neutral
Formula: C₁₄H₁₉N₃O₃

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)C(=O)NCC(C)C

InChI:

InChI=1/C14H19N3O3/c1-9(2)8-15-13(19)14(20)17-12-6-4-11(5-7-12)16-10(3)18/h4-7,9H,8H2,1-3H3,(H,15,19)(H,16,18)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4886 kcal/mol

Physical Properties
Molecular Weight: 277.324 g/mol	logS: -2.69974	SlogP: 1.3557	Reactive groups: 0

Topological Properties
Globularity: 0.0317358	Sterimol/B1: 2.33257	Sterimol/B2: 2.40007	Sterimol/B3: 4.31763
Sterimol/B4: 5.46553	Sterimol/L: 18.8961

Surface and Volume Properties
Accessible surface: 552.968	Positive charged surface: 354.335	Negative charged surface: 198.633	Volume: 270.5
Hydrophobic surface: 366.306	Hydrophilic surface: 186.662

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.