MMsINC Database Search


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MMsINC code: MMs03243787

Type: Neutral
Formula: C₂₃H₂₃N₃

SMILES:

n1nn(c2c1cccc2)C(CC(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C23H23N3/c1-2-20(26-23-16-10-9-15-22(23)24-25-26)17-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-16,20-21H,2,17H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6339 kcal/mol

Physical Properties
Molecular Weight: 341.458 g/mol	logS: -5.25325	SlogP: 5.7001	Reactive groups: 0

Topological Properties
Globularity: 0.266465	Sterimol/B1: 2.50782	Sterimol/B2: 4.15932	Sterimol/B3: 6.966
Sterimol/B4: 7.72397	Sterimol/L: 15.5152

Surface and Volume Properties
Accessible surface: 606.821	Positive charged surface: 336.053	Negative charged surface: 270.768	Volume: 354.875
Hydrophobic surface: 536.453	Hydrophilic surface: 70.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.