MMsINC Database Search


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MMsINC code: MMs00763156

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O(C)c1ccc(nc1)-n1c(ccc1C)-c1ccccc1

InChI:

InChI=1/C17H16N2O/c1-13-8-10-16(14-6-4-3-5-7-14)19(13)17-11-9-15(20-2)12-18-17/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.342 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.35804	SlogP: 3.85632	Reactive groups: 0

Topological Properties
Globularity: 0.0875563	Sterimol/B1: 2.19081	Sterimol/B2: 2.89554	Sterimol/B3: 3.63605
Sterimol/B4: 10.1899	Sterimol/L: 12.975

Surface and Volume Properties
Accessible surface: 496.993	Positive charged surface: 311.919	Negative charged surface: 185.074	Volume: 268.875
Hydrophobic surface: 467.971	Hydrophilic surface: 29.022

Pharmacophoric Properties
Hydrogen bond donors: 0	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.