MMsINC Database Search


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MMsINC code: MMs01708657

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

o1nc(cc1C)C(=O)N(Cc1ccccc1)CCOC

InChI:

InChI=1/C15H18N2O3/c1-12-10-14(16-20-12)15(18)17(8-9-19-2)11-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7517 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.44822	SlogP: 2.53822	Reactive groups: 0

Topological Properties
Globularity: 0.127449	Sterimol/B1: 2.46939	Sterimol/B2: 3.16447	Sterimol/B3: 4.11025
Sterimol/B4: 9.15094	Sterimol/L: 14.0112

Surface and Volume Properties
Accessible surface: 526.093	Positive charged surface: 345.548	Negative charged surface: 180.545	Volume: 271.375
Hydrophobic surface: 480.223	Hydrophilic surface: 45.87

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.