MMsINC Database Search


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MMsINC code: MMs00764391

Type: Tautomer
Formula: C₂₀H₃₄N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1ccc(cc1)CC)C1CCCCCC1

InChI:

InChI=1/C20H32N2/c1-2-18-9-11-19(12-10-18)17-21-13-15-22(16-14-21)20-7-5-3-4-6-8-20/h9-12,20H,2-8,13-17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.772 kcal/mol

Physical Properties
Molecular Weight: 302.506 g/mol	logS: -4.22978	SlogP: 1.52157	Reactive groups: 0

Topological Properties
Globularity: 0.0587662	Sterimol/B1: 3.55535	Sterimol/B2: 3.68373	Sterimol/B3: 3.73786
Sterimol/B4: 5.08148	Sterimol/L: 19.3041

Surface and Volume Properties
Accessible surface: 610.632	Positive charged surface: 494.273	Negative charged surface: 116.36	Volume: 351
Hydrophobic surface: 550.586	Hydrophilic surface: 60.046

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:

MMs00764390
CHEMBRIDGE-ZINC04170409