MMsINC Database Search


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MMsINC code: MMs00375506

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H18N2O3/c20-16(18-11-13-7-4-10-22-13)17(21)19-15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,18,20)(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2512 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.33244	SlogP: 2.0735	Reactive groups: 0

Topological Properties
Globularity: 0.0144088	Sterimol/B1: 3.03147	Sterimol/B2: 3.15698	Sterimol/B3: 3.35959
Sterimol/B4: 6.48788	Sterimol/L: 18.1397

Surface and Volume Properties
Accessible surface: 551.782	Positive charged surface: 351.227	Negative charged surface: 190.199	Volume: 287.125
Hydrophobic surface: 456.968	Hydrophilic surface: 94.814

Pharmacophoric Properties
Hydrogen bond donors: 2	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.