MMsINC Database Search


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MMsINC code: MMs01765445

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C1Nc2c(cccc2)C(=C1)CNCc1ccccc1

InChI:

InChI=1/C17H16N2O/c20-17-10-14(15-8-4-5-9-16(15)19-17)12-18-11-13-6-2-1-3-7-13/h1-10,18H,11-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9735 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.75962	SlogP: 3.0783	Reactive groups: 0

Topological Properties
Globularity: 0.0997044	Sterimol/B1: 2.14152	Sterimol/B2: 4.29193	Sterimol/B3: 4.90047
Sterimol/B4: 5.8415	Sterimol/L: 14.2586

Surface and Volume Properties
Accessible surface: 513.928	Positive charged surface: 295.06	Negative charged surface: 218.869	Volume: 268.5
Hydrophobic surface: 418.757	Hydrophilic surface: 95.171

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01765446
IBS-ZINC01273244