MMsINC Database Search


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MMsINC code: MMs00070330

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1879 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.70066	SlogP: 3.14897	Reactive groups: 0

Topological Properties
Globularity: 0.0604555	Sterimol/B1: 2.18692	Sterimol/B2: 4.65884	Sterimol/B3: 4.67231
Sterimol/B4: 5.66999	Sterimol/L: 18.7378

Surface and Volume Properties
Accessible surface: 564.657	Positive charged surface: 359.972	Negative charged surface: 200.244	Volume: 293.625
Hydrophobic surface: 464.262	Hydrophilic surface: 100.395

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.