MMsINC Database Search


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MMsINC code: MMs03739330

Type: Neutral
Formula: C₉H₁₄NO+

SMILES:

O(CC)c1[n+](cccc1)CC

InChI:

InChI=1/C9H14NO/c1-3-10-8-6-5-7-9(10)11-4-2/h5-8H,3-4H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2962 kcal/mol

Physical Properties
Molecular Weight: 152.217 g/mol	logS: -1.01242	SlogP: 1.6591	Reactive groups: 0

Topological Properties
Globularity: 0.08797	Sterimol/B1: 2.14531	Sterimol/B2: 2.55438	Sterimol/B3: 3.41945
Sterimol/B4: 7.42422	Sterimol/L: 10.8873

Surface and Volume Properties
Accessible surface: 368.746	Positive charged surface: 271.615	Negative charged surface: 97.1312	Volume: 168.875
Hydrophobic surface: 292.842	Hydrophilic surface: 75.904

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

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.