MMsINC Database Search


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MMsINC code: MMs01926528

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C1Nc2c(C=C1CNc1ccccc1C)cccc2

InChI:

InChI=1/C17H16N2O/c1-12-6-2-4-8-15(12)18-11-14-10-13-7-3-5-9-16(13)19-17(14)20/h2-10,18H,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7726 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.97605	SlogP: 3.44262	Reactive groups: 0

Topological Properties
Globularity: 0.0956236	Sterimol/B1: 2.22016	Sterimol/B2: 3.84524	Sterimol/B3: 4.64335
Sterimol/B4: 6.35949	Sterimol/L: 16.2968

Surface and Volume Properties
Accessible surface: 509.616	Positive charged surface: 295.328	Negative charged surface: 214.288	Volume: 265.75
Hydrophobic surface: 438.046	Hydrophilic surface: 71.57

Pharmacophoric Properties
Hydrogen bond donors: 2	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.