MMsINC Database Search


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MMsINC code: MMs01744057

Type: Neutral
Formula: C₁₀H₁₄NO+

SMILES:

O=C(CCc1[n+](cccc1)C)C

InChI:

InChI=1/C10H14NO/c1-9(12)6-7-10-5-3-4-8-11(10)2/h3-5,8H,6-7H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0924 kcal/mol

Physical Properties
Molecular Weight: 164.228 g/mol	logS: -0.40494	SlogP: 1.39187	Reactive groups: 1

Topological Properties
Globularity: 0.0959101	Sterimol/B1: 2.28983	Sterimol/B2: 3.8546	Sterimol/B3: 3.94694
Sterimol/B4: 4.48008	Sterimol/L: 12.4169

Surface and Volume Properties
Accessible surface: 383.873	Positive charged surface: 271.363	Negative charged surface: 112.509	Volume: 178.25
Hydrophobic surface: 304.585	Hydrophilic surface: 79.288

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.