MMsINC Database Search


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MMsINC code: MMs01143099

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(\C(=N\C(=O)c1ccccc1C)\NCc1ccccc1)C

InChI:

InChI=1/C17H18N2O2/c1-13-8-6-7-11-15(13)16(20)19-17(21-2)18-12-14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8309 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.33173	SlogP: 3.19382	Reactive groups: 0

Topological Properties
Globularity: 0.170969	Sterimol/B1: 2.2453	Sterimol/B2: 2.45814	Sterimol/B3: 5.83227
Sterimol/B4: 8.95548	Sterimol/L: 13.5648

Surface and Volume Properties
Accessible surface: 559.605	Positive charged surface: 359.632	Negative charged surface: 199.973	Volume: 286.75
Hydrophobic surface: 516.271	Hydrophilic surface: 43.334

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.