MMsINC Database Search


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MMsINC code: MMs02649585

Type: Ionized
Formula: C₁₆H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)CC)CCC(C)c1ccccc1

InChI:

InChI=1/C16H26N2/c1-3-17-11-13-18(14-12-17)10-9-15(2)16-7-5-4-6-8-16/h4-8,15H,3,9-14H2,1-2H3/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7929 kcal/mol

Physical Properties
Molecular Weight: 248.414 g/mol	logS: -2.35995	SlogP: -0.0165	Reactive groups: 0

Topological Properties
Globularity: 0.0883536	Sterimol/B1: 2.86159	Sterimol/B2: 3.49087	Sterimol/B3: 4.49009
Sterimol/B4: 5.2525	Sterimol/L: 16.6833

Surface and Volume Properties
Accessible surface: 543.351	Positive charged surface: 423.132	Negative charged surface: 120.219	Volume: 291.125
Hydrophobic surface: 459.55	Hydrophilic surface: 83.801

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs02649584
PUBCHEM-ZINC00279182