MMsINC Database Search


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MMsINC code: MMs02750555

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O1c2c(CC1c1ncccc1)c(Nc1ccccc1)ccc2

InChI:

InChI=1/C19H16N2O/c1-2-7-14(8-3-1)21-16-10-6-11-18-15(16)13-19(22-18)17-9-4-5-12-20-17/h1-12,19,21H,13H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.341 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -3.90213	SlogP: 4.59687	Reactive groups: 0

Topological Properties
Globularity: 0.0350877	Sterimol/B1: 2.79914	Sterimol/B2: 3.48719	Sterimol/B3: 3.51404
Sterimol/B4: 6.34845	Sterimol/L: 17.0423

Surface and Volume Properties
Accessible surface: 536.266	Positive charged surface: 335.223	Negative charged surface: 201.043	Volume: 286.875
Hydrophobic surface: 509.297	Hydrophilic surface: 26.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.