MMsINC Database Search


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MMsINC code: MMs01229339

Type: Neutral
Formula: C₂₁H₁₉N₃

SMILES:

n1c2n(nc(c2c(cc1C)C)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C21H19N3/c1-14-9-11-17(12-10-14)20-19-15(2)13-16(3)22-21(19)24(23-20)18-7-5-4-6-8-18/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.493 kcal/mol

Physical Properties
Molecular Weight: 313.404 g/mol	logS: -7.0208	SlogP: 5.01276	Reactive groups: 0

Topological Properties
Globularity: 0.0420639	Sterimol/B1: 2.95885	Sterimol/B2: 3.03904	Sterimol/B3: 4.47696
Sterimol/B4: 7.58235	Sterimol/L: 15.89

Surface and Volume Properties
Accessible surface: 586.707	Positive charged surface: 336.709	Negative charged surface: 245.868	Volume: 324
Hydrophobic surface: 570.755	Hydrophilic surface: 15.952

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.