MMsINC Database Search


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MMsINC code: MMs01881890

Type: Neutral
Formula: C₁₇H₃₀N₂+2

SMILES:

[NH3+]CCC1(CC([NH+](CC1C)C)C)Cc1ccccc1

InChI:

InChI=1/C17H28N2/c1-14-13-19(3)15(2)11-17(14,9-10-18)12-16-7-5-4-6-8-16/h4-8,14-15H,9-13,18H2,1-3H3/p+2/t14-,15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.427 kcal/mol

Physical Properties
Molecular Weight: 262.441 g/mol	logS: -2.50785	SlogP: 0.79047	Reactive groups: 0

Topological Properties
Globularity: 0.17337	Sterimol/B1: 2.17755	Sterimol/B2: 4.12202	Sterimol/B3: 4.86958
Sterimol/B4: 6.07726	Sterimol/L: 14.144

Surface and Volume Properties
Accessible surface: 508.918	Positive charged surface: 401.218	Negative charged surface: 107.7	Volume: 305.25
Hydrophobic surface: 378.974	Hydrophilic surface: 129.944

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

MMs01881891
IBS-ZINC04154858