MMsINC Database Search


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MMsINC code: MMs00482984

Type: Neutral
Formula: C₁₄H₁₉N₃O₄

SMILES:

OC(=O)C(NC(=O)C(NC(=O)CN)Cc1ccccc1)C

InChI:

InChI=1/C14H19N3O4/c1-9(14(20)21)16-13(19)11(17-12(18)8-15)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3244 kcal/mol

Physical Properties
Molecular Weight: 293.323 g/mol	logS: -1.77946	SlogP: -0.73813	Reactive groups: 0

Topological Properties
Globularity: 0.0755831	Sterimol/B1: 2.24298	Sterimol/B2: 4.13764	Sterimol/B3: 5.69334
Sterimol/B4: 6.31462	Sterimol/L: 14.5074

Surface and Volume Properties
Accessible surface: 535.679	Positive charged surface: 346.929	Negative charged surface: 188.75	Volume: 276.375
Hydrophobic surface: 305.313	Hydrophilic surface: 230.366

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.