MMsINC Database Search


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MMsINC code: MMs00595982

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(C)c1ccccc1Cn1c2c(nc1C(O)C)cccc2

InChI:

InChI=1/C17H18N2O2/c1-12(20)17-18-14-8-4-5-9-15(14)19(17)11-13-7-3-6-10-16(13)21-2/h3-10,12,20H,11H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1232 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.44692	SlogP: 3.5084	Reactive groups: 0

Topological Properties
Globularity: 0.14979	Sterimol/B1: 2.83478	Sterimol/B2: 4.00484	Sterimol/B3: 4.6606
Sterimol/B4: 7.85088	Sterimol/L: 12.1257

Surface and Volume Properties
Accessible surface: 500.709	Positive charged surface: 319.306	Negative charged surface: 181.404	Volume: 280.5
Hydrophobic surface: 407.379	Hydrophilic surface: 93.33

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.