MMsINC Database Search


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MMsINC code: MMs00801425

Type: Ionized
Formula: C₁₉H₂₂NO₂+

SMILES:

O(CC[NH+]1CCCC1)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C19H21NO2/c21-19(16-6-2-1-3-7-16)17-8-10-18(11-9-17)22-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.034 kcal/mol

Physical Properties
Molecular Weight: 296.39 g/mol	logS: -3.93395	SlogP: 1.9751	Reactive groups: 0

Topological Properties
Globularity: 0.0333063	Sterimol/B1: 2.9916	Sterimol/B2: 3.03436	Sterimol/B3: 3.19723
Sterimol/B4: 5.48426	Sterimol/L: 18.6364

Surface and Volume Properties
Accessible surface: 578.755	Positive charged surface: 399.385	Negative charged surface: 179.369	Volume: 311
Hydrophobic surface: 516.502	Hydrophilic surface: 62.253

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

search links for this molecule:

Parent related molecule:

MMs00801424
CHEMBRIDGE-ZINC04845111