MMsINC Database Search


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MMsINC code: MMs01646193

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(NCCCc1ccccc1)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C20H24N2O/c23-20(21-13-6-9-17-7-2-1-3-8-17)16-22-14-12-18-10-4-5-11-19(18)15-22/h1-5,7-8,10-11H,6,9,12-16H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1222 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.61952	SlogP: 1.64294	Reactive groups: 0

Topological Properties
Globularity: 0.0294557	Sterimol/B1: 2.39403	Sterimol/B2: 4.43108	Sterimol/B3: 4.76249
Sterimol/B4: 4.76279	Sterimol/L: 20.3743

Surface and Volume Properties
Accessible surface: 624.444	Positive charged surface: 426.394	Negative charged surface: 198.05	Volume: 332.875
Hydrophobic surface: 560.13	Hydrophilic surface: 64.314

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

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Parent related molecule:

MMs01646192
ENAMINE-ZINC05937215