MMsINC Database Search


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MMsINC code: MMs02321546

Type: Neutral
Formula: C₁₈H₃₈N₂+2

SMILES:

[NH+](CCCCCC[NH+]1CC2C(CCCC2)C1)(CC)CC

InChI:

InChI=1/C18H36N2/c1-3-19(4-2)13-9-5-6-10-14-20-15-17-11-7-8-12-18(17)16-20/h17-18H,3-16H2,1-2H3/p+2/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7551 kcal/mol

Physical Properties
Molecular Weight: 282.516 g/mol	logS: -2.68336	SlogP: 1.1764	Reactive groups: 0

Topological Properties
Globularity: 0.0292025	Sterimol/B1: 2.4272	Sterimol/B2: 2.49537	Sterimol/B3: 3.97735
Sterimol/B4: 5.84195	Sterimol/L: 20.2137

Surface and Volume Properties
Accessible surface: 626.286	Positive charged surface: 551.379	Negative charged surface: 74.9075	Volume: 342.625
Hydrophobic surface: 541.817	Hydrophilic surface: 84.469

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

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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Ions/Tautomers related molecules

MMs02321547
NCID-ZINC01688955