MMsINC Database Search


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MMsINC code: MMs02815413

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(C)c1c2[nH]c3c(c2n(c1C)-c1ccccc1)cccc3

InChI:

InChI=1/C19H16N2O/c1-12-17(13(2)22)18-19(15-10-6-7-11-16(15)20-18)21(12)14-8-4-3-5-9-14/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0597 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.27701	SlogP: 4.62282	Reactive groups: 0

Topological Properties
Globularity: 0.103772	Sterimol/B1: 1.969	Sterimol/B2: 3.01489	Sterimol/B3: 3.87825
Sterimol/B4: 10.4354	Sterimol/L: 13.4679

Surface and Volume Properties
Accessible surface: 525.666	Positive charged surface: 280.888	Negative charged surface: 244.778	Volume: 290
Hydrophobic surface: 463.886	Hydrophilic surface: 61.78

Pharmacophoric Properties
Hydrogen bond donors: 1	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.