MMsINC Database Search


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MMsINC code: MMs02393114

Type: Neutral
Formula: C₂₅H₂₂N+

SMILES:

[n+]1(ccccc1Cc1ccccc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H22N/c1-4-12-21(13-5-1)20-24-18-10-11-19-26(24)25(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-19,25H,20H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.325 kcal/mol

Physical Properties
Molecular Weight: 336.458 g/mol	logS: -5.48801	SlogP: 5.29807	Reactive groups: 0

Topological Properties
Globularity: 0.326434	Sterimol/B1: 3.45137	Sterimol/B2: 5.46206	Sterimol/B3: 5.66538
Sterimol/B4: 6.56681	Sterimol/L: 14.563

Surface and Volume Properties
Accessible surface: 585.388	Positive charged surface: 336.741	Negative charged surface: 248.647	Volume: 356.625
Hydrophobic surface: 580.561	Hydrophilic surface: 4.827

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.