MMsINC Database Search


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MMsINC code: MMs00760158

Type: Neutral
Formula: C₁₆H₂₈N₂+2

SMILES:

[NH3+]CCC1(CC([NH+](CC1C)C)C)c1ccccc1

InChI:

InChI=1/C16H26N2/c1-13-12-18(3)14(2)11-16(13,9-10-17)15-7-5-4-6-8-15/h4-8,13-14H,9-12,17H2,1-3H3/p+2/t13-,14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4566 kcal/mol

Physical Properties
Molecular Weight: 248.414 g/mol	logS: -1.99263	SlogP: 0.4994	Reactive groups: 0

Topological Properties
Globularity: 0.272005	Sterimol/B1: 2.58262	Sterimol/B2: 4.66404	Sterimol/B3: 5.69156
Sterimol/B4: 5.87687	Sterimol/L: 12.8579

Surface and Volume Properties
Accessible surface: 491.03	Positive charged surface: 384.605	Negative charged surface: 106.425	Volume: 285.625
Hydrophobic surface: 352.188	Hydrophilic surface: 138.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 3

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

MMs00760160
CHEMBRIDGE-ZINC04031403