MMsINC Database Search


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MMsINC code: MMs02306719

Type: Neutral
Formula: C₁₈H₃₀NO+

SMILES:

OC1(CCCC1)C(C[N+](CC)(CC)C)c1ccccc1

InChI:

InChI=1/C18H30NO/c1-4-19(3,5-2)15-17(16-11-7-6-8-12-16)18(20)13-9-10-14-18/h6-8,11-12,17,20H,4-5,9-10,13-15H2,1-3H3/q+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.344 kcal/mol

Physical Properties
Molecular Weight: 276.444 g/mol	logS: -2.46978	SlogP: 3.5617	Reactive groups: 0

Topological Properties
Globularity: 0.228587	Sterimol/B1: 2.6932	Sterimol/B2: 4.81132	Sterimol/B3: 5.25402
Sterimol/B4: 5.64059	Sterimol/L: 12.6929

Surface and Volume Properties
Accessible surface: 497.323	Positive charged surface: 378.712	Negative charged surface: 118.611	Volume: 305
Hydrophobic surface: 411.731	Hydrophilic surface: 85.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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.