MMsINC Database Search


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MMsINC code: MMs00645300

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC(CC)C)c1C

InChI:

InChI=1/C15H18N2O2/c1-4-10(2)16-15(18)13-11(3)19-17-14(13)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3,(H,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7424 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.74212	SlogP: 3.17832	Reactive groups: 0

Topological Properties
Globularity: 0.0807426	Sterimol/B1: 2.2835	Sterimol/B2: 2.33012	Sterimol/B3: 4.25525
Sterimol/B4: 9.26604	Sterimol/L: 12.9573

Surface and Volume Properties
Accessible surface: 485.33	Positive charged surface: 269.108	Negative charged surface: 216.222	Volume: 263
Hydrophobic surface: 389.94	Hydrophilic surface: 95.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.