MMsINC Database Search


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MMsINC code: MMs01772947

Type: Neutral
Formula: C₂₅H₂₄N+

SMILES:

[NH+](Cc1ccccc1)(CC#CC=C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C25H23N/c1-26(21-22-13-5-2-6-14-22)20-12-11-19-25(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-19H,20-21H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2188 kcal/mol

Physical Properties
Molecular Weight: 338.474 g/mol	logS: -6.83829	SlogP: 3.9203	Reactive groups: 0

Topological Properties
Globularity: 0.0843976	Sterimol/B1: 2.43153	Sterimol/B2: 4.29887	Sterimol/B3: 6.31338
Sterimol/B4: 7.32533	Sterimol/L: 18.4278

Surface and Volume Properties
Accessible surface: 683.032	Positive charged surface: 429.977	Negative charged surface: 253.056	Volume: 379.25
Hydrophobic surface: 639.418	Hydrophilic surface: 43.614

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

MMs01772948
IBS-ZINC01757323