MMsINC Database Search


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MMsINC code: MMs00616781

Type: Neutral
Formula: C₂₃H₂₄N₃+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1CNc1cc(C)c(cc1)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4559 kcal/mol

Physical Properties
Molecular Weight: 342.466 g/mol	logS: -5.78612	SlogP: 5.26544	Reactive groups: 0

Topological Properties
Globularity: 0.0971244	Sterimol/B1: 3.13419	Sterimol/B2: 3.88023	Sterimol/B3: 3.92392
Sterimol/B4: 6.95198	Sterimol/L: 16.8014

Surface and Volume Properties
Accessible surface: 606.577	Positive charged surface: 394.103	Negative charged surface: 212.474	Volume: 365.25
Hydrophobic surface: 547.211	Hydrophilic surface: 59.366

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

MMs00616782
CHEMBRIDGE-ZINC00443553