MMsINC Database Search


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MMsINC code: MMs00754398

Type: Neutral
Formula: C₁₆H₂₈N₂+2

SMILES:

[NH+](Cc1ccccc1)(CC)C1CC[NH+](CC1)CC

InChI:

InChI=1/C16H26N2/c1-3-17-12-10-16(11-13-17)18(4-2)14-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6501 kcal/mol

Physical Properties
Molecular Weight: 248.414 g/mol	logS: -2.31224	SlogP: 0.425	Reactive groups: 0

Topological Properties
Globularity: 0.130101	Sterimol/B1: 3.30737	Sterimol/B2: 3.91741	Sterimol/B3: 5.0403
Sterimol/B4: 5.93283	Sterimol/L: 14.3991

Surface and Volume Properties
Accessible surface: 512.977	Positive charged surface: 391.649	Negative charged surface: 121.328	Volume: 291
Hydrophobic surface: 429.796	Hydrophilic surface: 83.181

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

MMs00754399
CHEMBRIDGE-ZINC03683611