MMsINC Database Search


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MMsINC code: MMs01073216

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C(=O)CCC(=O)Nc1ccc(Nc2ccccc2)cc1)C

InChI:

InChI=1/C17H18N2O3/c1-22-17(21)12-11-16(20)19-15-9-7-14(8-10-15)18-13-5-3-2-4-6-13/h2-10,18H,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.64 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.3793	SlogP: 3.3219	Reactive groups: 1

Topological Properties
Globularity: 0.0292254	Sterimol/B1: 3.06237	Sterimol/B2: 3.22445	Sterimol/B3: 3.78204
Sterimol/B4: 6.35421	Sterimol/L: 19.0678

Surface and Volume Properties
Accessible surface: 572.782	Positive charged surface: 381.433	Negative charged surface: 191.35	Volume: 292.125
Hydrophobic surface: 470.715	Hydrophilic surface: 102.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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.