MMsINC Database Search


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MMsINC code: MMs03160946

Type: Ionized
Formula: C₁₈H₃₀N₂+2

SMILES:

[NH+](Cc1ccccc1)(C)C1CC[NH+](CC1)C1CCCC1

InChI:

InChI=1/C18H28N2/c1-19(15-16-7-3-2-4-8-16)17-11-13-20(14-12-17)18-9-5-6-10-18/h2-4,7-8,17-18H,5-6,9-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6644 kcal/mol

Physical Properties
Molecular Weight: 274.452 g/mol	logS: -2.61374	SlogP: 0.9576	Reactive groups: 0

Topological Properties
Globularity: 0.0501922	Sterimol/B1: 2.21371	Sterimol/B2: 2.67316	Sterimol/B3: 3.89427
Sterimol/B4: 6.56643	Sterimol/L: 17.1948

Surface and Volume Properties
Accessible surface: 554.464	Positive charged surface: 440.621	Negative charged surface: 113.843	Volume: 312.75
Hydrophobic surface: 512.605	Hydrophilic surface: 41.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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:

MMs03160945
PUBCHEM-ZINC04703470