MMsINC Database Search


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MMsINC code: MMs02304923

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

OCC[NH+](C(Cc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C18H23NO/c1-2-19(13-14-20)18(17-11-7-4-8-12-17)15-16-9-5-3-6-10-16/h3-12,18,20H,2,13-15H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3994 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.18598	SlogP: 1.96297	Reactive groups: 0

Topological Properties
Globularity: 0.276811	Sterimol/B1: 2.14082	Sterimol/B2: 2.83851	Sterimol/B3: 5.44218
Sterimol/B4: 7.12674	Sterimol/L: 14.4879

Surface and Volume Properties
Accessible surface: 505.364	Positive charged surface: 339.682	Negative charged surface: 165.682	Volume: 301.875
Hydrophobic surface: 443.269	Hydrophilic surface: 62.095

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

search links for this molecule:

Parent related molecule:

MMs02304922
NCID-ZINC01668847