MMsINC Database Search


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MMsINC code: MMs01665367

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(C(=O)NC(=O)NC)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-12(16(20)19-17(21)18-2)22-15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-12H,1-2H3,(H2,18,19,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0681 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.58995	SlogP: 2.5765	Reactive groups: 0

Topological Properties
Globularity: 0.0787143	Sterimol/B1: 2.25399	Sterimol/B2: 4.22121	Sterimol/B3: 5.01709
Sterimol/B4: 7.80452	Sterimol/L: 15.273

Surface and Volume Properties
Accessible surface: 557.55	Positive charged surface: 358.086	Negative charged surface: 195.355	Volume: 291.5
Hydrophobic surface: 436.629	Hydrophilic surface: 120.921

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.