MMsINC Database Search


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MMsINC code: MMs00588685

Type: Neutral
Formula: C₂₀H₁₇N₃

SMILES:

n1c2n(nc(c2c(cc1C)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H17N3/c1-14-13-15(2)21-20-18(14)19(16-9-5-3-6-10-16)22-23(20)17-11-7-4-8-12-17/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.745 kcal/mol

Physical Properties
Molecular Weight: 299.377 g/mol	logS: -6.54688	SlogP: 4.70434	Reactive groups: 0

Topological Properties
Globularity: 0.0470605	Sterimol/B1: 2.77399	Sterimol/B2: 3.24838	Sterimol/B3: 4.40119
Sterimol/B4: 7.49135	Sterimol/L: 15.1693

Surface and Volume Properties
Accessible surface: 550.851	Positive charged surface: 308.129	Negative charged surface: 237.844	Volume: 304.25
Hydrophobic surface: 532.389	Hydrophilic surface: 18.462

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.