MMsINC Database Search


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MMsINC code: MMs00066632

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC(=O)Nc1ccc(NC(=O)C)cc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1771 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.11506	SlogP: 2.97092	Reactive groups: 0

Topological Properties
Globularity: 0.0164463	Sterimol/B1: 2.88339	Sterimol/B2: 3.33196	Sterimol/B3: 3.88857
Sterimol/B4: 4.14976	Sterimol/L: 20.3952

Surface and Volume Properties
Accessible surface: 587.342	Positive charged surface: 354.59	Negative charged surface: 232.752	Volume: 290.875
Hydrophobic surface: 477.584	Hydrophilic surface: 109.758

Pharmacophoric Properties
Hydrogen bond donors: 2	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.