MMsINC Database Search


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MMsINC code: MMs02249206

Type: Ionized
Formula: C₁₈H₂₀NO₂+

SMILES:

O1CC[NH+](CC1)C1CCc2c(ccc3c2cccc3)C1=O

InChI:

InChI=1/C18H19NO2/c20-18-16-6-5-13-3-1-2-4-14(13)15(16)7-8-17(18)19-9-11-21-12-10-19/h1-6,17H,7-12H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6079 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -4.11829	SlogP: 1.25237	Reactive groups: 0

Topological Properties
Globularity: 0.0639787	Sterimol/B1: 3.77397	Sterimol/B2: 3.77723	Sterimol/B3: 3.78825
Sterimol/B4: 4.7549	Sterimol/L: 15.6195

Surface and Volume Properties
Accessible surface: 501.837	Positive charged surface: 351.34	Negative charged surface: 141.865	Volume: 282.125
Hydrophobic surface: 448.403	Hydrophilic surface: 53.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02249205
NCID-ZINC01594864