MMsINC Database Search


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MMsINC code: MMs00986258

Type: Neutral
Formula: C₁₆H₁₈N₂O₄

SMILES:

O1CCN(CC1)C(=O)COC1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C16H18N2O4/c1-17-13-5-3-2-4-12(13)14(10-15(17)19)22-11-16(20)18-6-8-21-9-7-18/h2-5,10H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.703 kcal/mol

Physical Properties
Molecular Weight: 302.33 g/mol	logS: -2.55367	SlogP: 0.8793	Reactive groups: 0

Topological Properties
Globularity: 0.0230352	Sterimol/B1: 2.84593	Sterimol/B2: 2.99409	Sterimol/B3: 3.01452
Sterimol/B4: 7.48605	Sterimol/L: 15.5511

Surface and Volume Properties
Accessible surface: 531.674	Positive charged surface: 383.255	Negative charged surface: 148.419	Volume: 282
Hydrophobic surface: 438.311	Hydrophilic surface: 93.363

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.