MMsINC Database Search


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MMsINC code: MMs00847584

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

OCC[NH+](Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H19NO/c18-12-11-17(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,18H,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2444 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -2.7973	SlogP: 1.7968	Reactive groups: 0

Topological Properties
Globularity: 0.232852	Sterimol/B1: 2.34415	Sterimol/B2: 3.97372	Sterimol/B3: 4.00063
Sterimol/B4: 6.71193	Sterimol/L: 13.0326

Surface and Volume Properties
Accessible surface: 483.225	Positive charged surface: 330.755	Negative charged surface: 152.47	Volume: 265.25
Hydrophobic surface: 437.181	Hydrophilic surface: 46.044

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

search links for this molecule:

Parent related molecule:

MMs00847583
CHEMDIV-ZINC00261867