MMsINC Database Search


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MMsINC code: MMs01084649

Type: Neutral
Formula: C₁₈H₃₀NO+

SMILES:

OC1(CC[N+](CC1)(CCCCCC)C)c1ccccc1

InChI:

InChI=1/C18H30NO/c1-3-4-5-9-14-19(2)15-12-18(20,13-16-19)17-10-7-6-8-11-17/h6-8,10-11,20H,3-5,9,12-16H2,1-2H3/q+1/t18-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7913 kcal/mol

Physical Properties
Molecular Weight: 276.444 g/mol	logS: -3.55043	SlogP: 4.0064	Reactive groups: 0

Topological Properties
Globularity: 0.11023	Sterimol/B1: 3.00415	Sterimol/B2: 3.59586	Sterimol/B3: 4.05661
Sterimol/B4: 7.59915	Sterimol/L: 15.3232

Surface and Volume Properties
Accessible surface: 552.346	Positive charged surface: 414.193	Negative charged surface: 138.153	Volume: 308.75
Hydrophobic surface: 473.354	Hydrophilic surface: 78.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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.