MMsINC Database Search


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MMsINC code: MMs00869656

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(CC)c1ccc(NC(=O)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H18N2O2/c1-2-22-15-9-7-14(8-10-15)20-18(21)11-13-12-19-17-6-4-3-5-16(13)17/h3-10,12,19H,2,11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3469 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.08383	SlogP: 3.74777	Reactive groups: 0

Topological Properties
Globularity: 0.0762268	Sterimol/B1: 3.00979	Sterimol/B2: 3.6127	Sterimol/B3: 4.85419
Sterimol/B4: 5.37042	Sterimol/L: 17.7076

Surface and Volume Properties
Accessible surface: 573.652	Positive charged surface: 359.751	Negative charged surface: 210.352	Volume: 293
Hydrophobic surface: 460.047	Hydrophilic surface: 113.605

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.