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ASINEX-ZINC01672868

MMsINC code: MMs00255668

Type: Tautomer
Formula: C₇H₁₆N+

SMILES:

[NH2+]1CCCC(C)C1C

InChI:

InChI=1/C7H15N/c1-6-4-3-5-8-7(6)2/h6-8H,3-5H2,1-2H3/p+1/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.45984 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 114.212 g/mol	logS: -0.61622	SlogP: 0.3682	Reactive groups: 0

Topological Properties
Globularity: 0.20763	Sterimol/B1: 2.50049	Sterimol/B2: 2.78408	Sterimol/B3: 3.00309
Sterimol/B4: 5.60044	Sterimol/L: 8.54638

Surface and Volume Properties
Accessible surface: 310.945	Positive charged surface: 264.542	Negative charged surface: 46.4027	Volume: 140.25
Hydrophobic surface: 238.551	Hydrophilic surface: 72.394

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

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:

MMs00255667
ASINEX-ZINC01672868