MMsINC Database Search


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MMsINC code: MMs00420054

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

o1cccc1C(=O)N1CCC(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C17H18N2O3/c20-16(18-14-5-2-1-3-6-14)13-8-10-19(11-9-13)17(21)15-7-4-12-22-15/h1-7,12-13H,8-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.195 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.48188	SlogP: 2.7705	Reactive groups: 0

Topological Properties
Globularity: 0.0798065	Sterimol/B1: 3.41012	Sterimol/B2: 3.99685	Sterimol/B3: 4.4362
Sterimol/B4: 5.47211	Sterimol/L: 16.8198

Surface and Volume Properties
Accessible surface: 541.632	Positive charged surface: 330.713	Negative charged surface: 210.918	Volume: 285.625
Hydrophobic surface: 472.481	Hydrophilic surface: 69.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.