MMsINC Database Search


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MMsINC code: MMs02336688

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C1N2C(Cc3c2cccc3)C2(CC1)c1c(N=C2)cccc1

InChI:

InChI=1/C19H16N2O/c22-18-9-10-19(12-20-15-7-3-2-6-14(15)19)17-11-13-5-1-4-8-16(13)21(17)18/h1-8,12,17H,9-11H2/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.081 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -3.78155	SlogP: 3.39197	Reactive groups: 0

Topological Properties
Globularity: 0.327811	Sterimol/B1: 3.36984	Sterimol/B2: 4.28878	Sterimol/B3: 4.73706
Sterimol/B4: 6.57619	Sterimol/L: 12.0272

Surface and Volume Properties
Accessible surface: 479.666	Positive charged surface: 290.714	Negative charged surface: 188.952	Volume: 281
Hydrophobic surface: 418.139	Hydrophilic surface: 61.527

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

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.