MMsINC Database Search


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MMsINC code: MMs00709540

Type: Neutral
Formula: C₁₇H₃₀N₂+2

SMILES:

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

InChI:

InChI=1/C17H28N2/c1-3-4-12-18(2)17-10-13-19(14-11-17)15-16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8939 kcal/mol

Physical Properties
Molecular Weight: 262.441 g/mol	logS: -2.70202	SlogP: 0.8151	Reactive groups: 0

Topological Properties
Globularity: 0.0762261	Sterimol/B1: 2.20061	Sterimol/B2: 3.74001	Sterimol/B3: 4.0184
Sterimol/B4: 7.14118	Sterimol/L: 16.0544

Surface and Volume Properties
Accessible surface: 563.113	Positive charged surface: 447.294	Negative charged surface: 115.819	Volume: 311
Hydrophobic surface: 493.836	Hydrophilic surface: 69.277

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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Ions/Tautomers related molecules

MMs00709541
CHEMBRIDGE-ZINC02464037