MMsINC Database Search


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MMsINC code: MMs00077808

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(Cc1nc2c(n1CC=C)cccc2)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4863 kcal/mol

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

Topological Properties
Globularity: 0.0654556	Sterimol/B1: 2.54453	Sterimol/B2: 4.628	Sterimol/B3: 4.7913
Sterimol/B4: 5.89527	Sterimol/L: 17.774

Surface and Volume Properties
Accessible surface: 564.662	Positive charged surface: 350.785	Negative charged surface: 213.877	Volume: 297.25
Hydrophobic surface: 464.532	Hydrophilic surface: 100.13

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.