MMsINC Database Search


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MMsINC code: MMs01230225

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccccc1CNC(=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18N2O2/c1-22-17-9-5-2-6-13(17)11-20-18(21)10-14-12-19-16-8-4-3-7-15(14)16/h2-9,12,19H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2005 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.70066	SlogP: 3.30177	Reactive groups: 0

Topological Properties
Globularity: 0.0357201	Sterimol/B1: 2.28793	Sterimol/B2: 3.0539	Sterimol/B3: 3.33937
Sterimol/B4: 7.56539	Sterimol/L: 16.7295

Surface and Volume Properties
Accessible surface: 570.964	Positive charged surface: 374.165	Negative charged surface: 193.731	Volume: 292.375
Hydrophobic surface: 479.613	Hydrophilic surface: 91.351

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