MMsINC Database Search


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MMsINC code: MMs02361661

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(CCOc1c2c(ccc1)cccc2)c1cc(ccc1)C(N)=N

InChI:

InChI=1/C19H18N2O2/c20-19(21)15-7-3-8-16(13-15)22-11-12-23-18-10-4-6-14-5-1-2-9-17(14)18/h1-10,13H,11-12H2,(H3,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0169 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.61074	SlogP: 3.58167	Reactive groups: 0

Topological Properties
Globularity: 0.05683	Sterimol/B1: 2.78323	Sterimol/B2: 3.59376	Sterimol/B3: 4.4409
Sterimol/B4: 5.91478	Sterimol/L: 16.903

Surface and Volume Properties
Accessible surface: 581.171	Positive charged surface: 352.006	Negative charged surface: 218.293	Volume: 306
Hydrophobic surface: 464.833	Hydrophilic surface: 116.338

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02361662
NCID-ZINC01749246