MMsINC Database Search


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MMsINC code: MMs01738073

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

O(C(=O)C)C1CCN(Cc2ccccc2NC(=O)C)C1=O

InChI:

InChI=1/C15H18N2O4/c1-10(18)16-13-6-4-3-5-12(13)9-17-8-7-14(15(17)20)21-11(2)19/h3-6,14H,7-9H2,1-2H3,(H,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2017 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -2.40061	SlogP: 1.5754	Reactive groups: 0

Topological Properties
Globularity: 0.176304	Sterimol/B1: 2.14038	Sterimol/B2: 2.92435	Sterimol/B3: 5.01843
Sterimol/B4: 8.57124	Sterimol/L: 13.5464

Surface and Volume Properties
Accessible surface: 525.342	Positive charged surface: 324.84	Negative charged surface: 200.502	Volume: 274
Hydrophobic surface: 414.51	Hydrophilic surface: 110.832

Pharmacophoric Properties
Hydrogen bond donors: 1	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.