MMsINC Database Search


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MMsINC code: MMs03002001

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(Nc1ncccc1C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H16N2O/c1-14-6-5-13-20-18(14)21-19(22)17-11-9-16(10-12-17)15-7-3-2-4-8-15/h2-13H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1893 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.99484	SlogP: 4.30932	Reactive groups: 0

Topological Properties
Globularity: 0.00202008	Sterimol/B1: 2.10596	Sterimol/B2: 2.12446	Sterimol/B3: 2.51209
Sterimol/B4: 6.56905	Sterimol/L: 18.3652

Surface and Volume Properties
Accessible surface: 543.2	Positive charged surface: 293.185	Negative charged surface: 238.831	Volume: 290.5
Hydrophobic surface: 494.912	Hydrophilic surface: 48.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.