MMsINC Database Search


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MMsINC code: MMs01552221

Type: Neutral
Formula: C₂₅H₃₂N+

SMILES:

[N+]1(CCCCC1)(CCC)CC#CCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H32N/c1-2-19-26(20-11-5-12-21-26)22-13-10-18-25(23-14-6-3-7-15-23)24-16-8-4-9-17-24/h3-4,6-9,14-17,25H,2,5,11-12,18-22H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.673 kcal/mol

Physical Properties
Molecular Weight: 346.538 g/mol	logS: -5.55007	SlogP: 5.62271	Reactive groups: 0

Topological Properties
Globularity: 0.19439	Sterimol/B1: 2.15042	Sterimol/B2: 2.49354	Sterimol/B3: 7.68509
Sterimol/B4: 8.21429	Sterimol/L: 15.9589

Surface and Volume Properties
Accessible surface: 673.445	Positive charged surface: 467.473	Negative charged surface: 205.973	Volume: 387.375
Hydrophobic surface: 629.905	Hydrophilic surface: 43.54

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.