MMsINC Database Search


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MMsINC code: MMs00073527

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(Cc1nc2c(n1CC=C)cccc2)c1ccccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7482 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -3.8953	SlogP: 4.3427	Reactive groups: 0

Topological Properties
Globularity: 0.165842	Sterimol/B1: 2.30556	Sterimol/B2: 4.26777	Sterimol/B3: 5.64672
Sterimol/B4: 6.39644	Sterimol/L: 15.605

Surface and Volume Properties
Accessible surface: 559.191	Positive charged surface: 350.938	Negative charged surface: 208.253	Volume: 297
Hydrophobic surface: 467.123	Hydrophilic surface: 92.068

Pharmacophoric Properties
Hydrogen bond donors: 0	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.