MMsINC Database Search


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MMsINC code: MMs03371155

Type: Ionized
Formula: C₂₄H₃₀N+

SMILES:

[NH+]1(CCCCC1C)CCC=C1c2c(CCc3c1cccc3)cccc2

InChI:

InChI=1/C24H29N/c1-19-9-6-7-17-25(19)18-8-14-24-22-12-4-2-10-20(22)15-16-21-11-3-5-13-23(21)24/h2-5,10-14,19H,6-9,15-18H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6082 kcal/mol

Physical Properties
Molecular Weight: 332.511 g/mol	logS: -5.32433	SlogP: 3.88153	Reactive groups: 0

Topological Properties
Globularity: 0.129699	Sterimol/B1: 2.22303	Sterimol/B2: 4.04815	Sterimol/B3: 4.40912
Sterimol/B4: 9.43894	Sterimol/L: 15.6673

Surface and Volume Properties
Accessible surface: 629.005	Positive charged surface: 448.674	Negative charged surface: 180.332	Volume: 370.5
Hydrophobic surface: 595.437	Hydrophilic surface: 33.568

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

search links for this molecule:

Parent related molecule:

MMs03371154
PUBCHEM-ZINC05751884