MMsINC Database Search


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MMsINC code: MMs03233601

Type: Neutral
Formula: C₂₁H₁₇N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1\N=C\c1ccccc1)cccc2

InChI:

InChI=1/C21H17N3/c1-3-9-17(10-4-1)15-22-21-23-19-13-7-8-14-20(19)24(21)16-18-11-5-2-6-12-18/h1-15H,16H2/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1979 kcal/mol

Physical Properties
Molecular Weight: 311.388 g/mol	logS: -5.99297	SlogP: 5.1016	Reactive groups: 0

Topological Properties
Globularity: 0.0679384	Sterimol/B1: 2.18291	Sterimol/B2: 2.301	Sterimol/B3: 4.93756
Sterimol/B4: 9.71514	Sterimol/L: 15.7311

Surface and Volume Properties
Accessible surface: 575.221	Positive charged surface: 321.759	Negative charged surface: 253.462	Volume: 318.125
Hydrophobic surface: 520.791	Hydrophilic surface: 54.43

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.