MMsINC Database Search


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MMsINC code: MMs02305082

Type: Ionized
Formula: C₁₈H₂₄NO₂+

SMILES:

O(c1cc(OCC[NH+](CC)CC)ccc1)c1ccccc1

InChI:

InChI=1/C18H23NO2/c1-3-19(4-2)13-14-20-17-11-8-12-18(15-17)21-16-9-6-5-7-10-16/h5-12,15H,3-4,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9254 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -3.74589	SlogP: 2.7824	Reactive groups: 0

Topological Properties
Globularity: 0.173421	Sterimol/B1: 2.42678	Sterimol/B2: 4.36107	Sterimol/B3: 6.30812
Sterimol/B4: 7.07471	Sterimol/L: 13.0982

Surface and Volume Properties
Accessible surface: 582.029	Positive charged surface: 398.464	Negative charged surface: 183.565	Volume: 310.75
Hydrophobic surface: 523.625	Hydrophilic surface: 58.404

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

search links for this molecule:

Parent related molecule:

MMs02305081
NCID-ZINC01668972