MMsINC Database Search


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MMsINC code: MMs02862369

Type: Ionized
Formula: C₂₄H₂₄N+

SMILES:

[NH+]1(CCc2c(C1)cccc2)CC=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H23N/c1-3-10-21(11-4-1)24(22-12-5-2-6-13-22)16-18-25-17-15-20-9-7-8-14-23(20)19-25/h1-14,16H,15,17-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1544 kcal/mol

Physical Properties
Molecular Weight: 326.463 g/mol	logS: -5.46702	SlogP: 3.84316	Reactive groups: 0

Topological Properties
Globularity: 0.198786	Sterimol/B1: 2.87868	Sterimol/B2: 2.90981	Sterimol/B3: 6.5279
Sterimol/B4: 8.09737	Sterimol/L: 15.7156

Surface and Volume Properties
Accessible surface: 596.283	Positive charged surface: 385.273	Negative charged surface: 211.011	Volume: 358
Hydrophobic surface: 576.384	Hydrophilic surface: 19.899

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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Parent related molecule:

MMs02862368
PUBCHEM-ZINC02038028