MMsINC Database Search


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MMsINC code: MMs00074736

Type: Ionized
Formula: C₂₀H₂₃N₂O₂+

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)NCC[NH+]1CCCC1

InChI:

InChI=1/C20H22N2O2/c23-20(21-11-14-22-12-5-6-13-22)19-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)19/h1-4,7-10,19H,5-6,11-14H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5156 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -4.20977	SlogP: 1.7191	Reactive groups: 0

Topological Properties
Globularity: 0.0850618	Sterimol/B1: 2.52743	Sterimol/B2: 3.36566	Sterimol/B3: 3.95817
Sterimol/B4: 9.69923	Sterimol/L: 15.9455

Surface and Volume Properties
Accessible surface: 594.006	Positive charged surface: 413.019	Negative charged surface: 180.987	Volume: 327.625
Hydrophobic surface: 532.932	Hydrophilic surface: 61.074

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:

MMs00074735
ASINEX-ZINC00099861