MMsINC Database Search


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MMsINC code: MMs00096042

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)C)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C19H18N2O2/c1-13-7-9-17(10-8-13)21(14(2)22)12-16-11-15-5-3-4-6-18(15)20-19(16)23/h3-11H,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1254 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.5965	SlogP: 3.38362	Reactive groups: 0

Topological Properties
Globularity: 0.10438	Sterimol/B1: 2.37891	Sterimol/B2: 3.24001	Sterimol/B3: 4.32115
Sterimol/B4: 7.35064	Sterimol/L: 15.3513

Surface and Volume Properties
Accessible surface: 539.562	Positive charged surface: 329.057	Negative charged surface: 210.504	Volume: 301.875
Hydrophobic surface: 457.325	Hydrophilic surface: 82.237

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.