MMsINC Database Search


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MMsINC code: MMs00821017

Type: Ionized
Formula: C₁₆H₂₀NO₂+

SMILES:

O1CC[NH+](CC1)Cc1c2c(cccc2)c(OC)cc1

InChI:

InChI=1/C16H19NO2/c1-18-16-7-6-13(12-17-8-10-19-11-9-17)14-4-2-3-5-15(14)16/h2-7H,8-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3512 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.45168	SlogP: 1.5299	Reactive groups: 0

Topological Properties
Globularity: 0.11149	Sterimol/B1: 2.36917	Sterimol/B2: 3.48252	Sterimol/B3: 3.95586
Sterimol/B4: 7.42692	Sterimol/L: 14.464

Surface and Volume Properties
Accessible surface: 495.249	Positive charged surface: 379.771	Negative charged surface: 105.789	Volume: 269.25
Hydrophobic surface: 461.546	Hydrophilic surface: 33.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00821016
CHEMBRIDGE-ZINC04988925