MMsINC Database Search


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MMsINC code: MMs02702178

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C18H16N2O2/c1-2-22-14-10-8-13(9-11-14)18(21)20-17-7-3-6-16-15(17)5-4-12-19-16/h3-12H,2H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4613 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.321	SlogP: 3.8858	Reactive groups: 0

Topological Properties
Globularity: 0.0146606	Sterimol/B1: 2.64073	Sterimol/B2: 2.84824	Sterimol/B3: 4.34727
Sterimol/B4: 5.48606	Sterimol/L: 16.9925

Surface and Volume Properties
Accessible surface: 548.565	Positive charged surface: 333.488	Negative charged surface: 209.621	Volume: 288.375
Hydrophobic surface: 462.565	Hydrophilic surface: 86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.