MMsINC Database Search


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MMsINC code: MMs01063142

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1ncc(NC(=O)CCC(=O)c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3027 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.02748	SlogP: 3.00022	Reactive groups: 0

Topological Properties
Globularity: 0.0136794	Sterimol/B1: 2.58823	Sterimol/B2: 2.88933	Sterimol/B3: 3.19343
Sterimol/B4: 5.66195	Sterimol/L: 20.3614

Surface and Volume Properties
Accessible surface: 581.341	Positive charged surface: 400.682	Negative charged surface: 180.659	Volume: 292.75
Hydrophobic surface: 480.387	Hydrophilic surface: 100.954

Pharmacophoric Properties
Hydrogen bond donors: 1	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.