MMsINC Database Search


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MMsINC code: MMs02815252

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

O(C)c1ccc(cc1)C1CC(=O)N(C(=O)C1)c1ccncc1

InChI:

InChI=1/C17H16N2O3/c1-22-15-4-2-12(3-5-15)13-10-16(20)19(17(21)11-13)14-6-8-18-9-7-14/h2-9,13H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3293 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -2.27714	SlogP: 2.5274	Reactive groups: 0

Topological Properties
Globularity: 0.0469052	Sterimol/B1: 2.88219	Sterimol/B2: 3.95057	Sterimol/B3: 3.95189
Sterimol/B4: 5.08816	Sterimol/L: 17.4853

Surface and Volume Properties
Accessible surface: 528.773	Positive charged surface: 358.969	Negative charged surface: 169.805	Volume: 279.5
Hydrophobic surface: 436.567	Hydrophilic surface: 92.206

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.