MMsINC Database Search


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MMsINC code: MMs00085265

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O=C1N(c2ccccc2C)C(=O)CC1c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H16N2O2/c1-12-6-2-5-9-17(12)21-18(22)10-14(19(21)23)15-11-20-16-8-4-3-7-13(15)16/h2-9,11,14,20H,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4135 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.05335	SlogP: 3.52342	Reactive groups: 0

Topological Properties
Globularity: 0.0758267	Sterimol/B1: 2.03395	Sterimol/B2: 3.02555	Sterimol/B3: 4.69785
Sterimol/B4: 6.72549	Sterimol/L: 16.1346

Surface and Volume Properties
Accessible surface: 536.298	Positive charged surface: 276.114	Negative charged surface: 254.969	Volume: 293.625
Hydrophobic surface: 433.357	Hydrophilic surface: 102.941

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.