MMsINC Database Search


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MMsINC code: MMs01162213

Type: Neutral
Formula: C₂₄H₃₁N₂+

SMILES:

[NH+](Cc1ccccc1)(Cc1n(ccc1)Cc1cc(ccc1)C)CC(C)C

InChI:

InChI=1/C24H30N2/c1-20(2)16-25(17-22-10-5-4-6-11-22)19-24-13-8-14-26(24)18-23-12-7-9-21(3)15-23/h4-15,20H,16-19H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.893 kcal/mol

Physical Properties
Molecular Weight: 347.526 g/mol	logS: -4.46256	SlogP: 4.88512	Reactive groups: 0

Topological Properties
Globularity: 0.453129	Sterimol/B1: 2.61237	Sterimol/B2: 5.15582	Sterimol/B3: 5.859
Sterimol/B4: 8.04099	Sterimol/L: 14.842

Surface and Volume Properties
Accessible surface: 606.721	Positive charged surface: 393.385	Negative charged surface: 213.336	Volume: 394.375
Hydrophobic surface: 545.535	Hydrophilic surface: 61.186

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

MMs01162214
COMGENEX-ZINC04796799