MMsINC Database Search


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MMsINC code: MMs02323789

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

OCC(C)(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18N2O/c1-19(12-22,15-10-20-17-8-4-2-6-13(15)17)16-11-21-18-9-5-3-7-14(16)18/h2-11,20-22H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9289 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -3.6414	SlogP: 3.9475	Reactive groups: 0

Topological Properties
Globularity: 0.159831	Sterimol/B1: 1.97995	Sterimol/B2: 3.87687	Sterimol/B3: 5.51213
Sterimol/B4: 5.62263	Sterimol/L: 14.374

Surface and Volume Properties
Accessible surface: 502.971	Positive charged surface: 304.188	Negative charged surface: 194.374	Volume: 290.625
Hydrophobic surface: 371.733	Hydrophilic surface: 131.238

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