MMsINC Database Search


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MMsINC code: MMs03158373

Type: Ionized
Formula: C₂₄H₂₈N+

SMILES:

[NH+](Cc1ccccc1)(CC(C)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C24H27N/c1-21(24-15-9-4-10-16-24)19-25(20-23-13-7-3-8-14-23)18-17-22-11-5-2-6-12-22/h2-16,21H,17-20H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0202 kcal/mol

Physical Properties
Molecular Weight: 330.495 g/mol	logS: -5.09245	SlogP: 4.38427	Reactive groups: 0

Topological Properties
Globularity: 0.128293	Sterimol/B1: 2.27173	Sterimol/B2: 2.82962	Sterimol/B3: 5.797
Sterimol/B4: 9.06368	Sterimol/L: 16.6102

Surface and Volume Properties
Accessible surface: 641.444	Positive charged surface: 382.938	Negative charged surface: 258.506	Volume: 378.25
Hydrophobic surface: 611.955	Hydrophilic surface: 29.489

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

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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Parent related molecule:

MMs03158372
PUBCHEM-ZINC04695088