MMsINC Database Search


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MMsINC code: MMs00096655

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C19H22N2O/c1-16-6-5-7-17(14-16)15-20-10-12-21(13-11-20)19(22)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4861 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.68918	SlogP: 1.80232	Reactive groups: 0

Topological Properties
Globularity: 0.100271	Sterimol/B1: 2.19391	Sterimol/B2: 2.8188	Sterimol/B3: 4.73298
Sterimol/B4: 7.75235	Sterimol/L: 15.112

Surface and Volume Properties
Accessible surface: 573.265	Positive charged surface: 387.629	Negative charged surface: 185.635	Volume: 314.75
Hydrophobic surface: 520.658	Hydrophilic surface: 52.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00096654
ASINEX-ZINC00239155