MMsINC Database Search


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MMsINC code: MMs03337160

Type: Neutral
Formula: C₈H₂₀NO+

SMILES:

O(C(C[N+](C)(C)C)C)CC

InChI:

InChI=1/C8H20NO/c1-6-10-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3/q+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0601 kcal/mol

Physical Properties
Molecular Weight: 146.254 g/mol	logS: -0.15511	SlogP: 1.1176	Reactive groups: 0

Topological Properties
Globularity: 0.211895	Sterimol/B1: 2.4959	Sterimol/B2: 2.85121	Sterimol/B3: 3.69237
Sterimol/B4: 6.10137	Sterimol/L: 10.4971

Surface and Volume Properties
Accessible surface: 368.01	Positive charged surface: 320.404	Negative charged surface: 47.6055	Volume: 175.625
Hydrophobic surface: 269.733	Hydrophilic surface: 98.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Ions/Tautomers related molecules: no related molecules available.