MMsINC Database Search


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MMsINC code: MMs01383164

Type: Ionized
Formula: C₁₉H₂₁N₂O₂+

SMILES:

o1c2c(cc1C(=O)NCC([NH+](C)C)c1ccccc1)cccc2

InChI:

InChI=1/C19H20N2O2/c1-21(2)16(14-8-4-3-5-9-14)13-20-19(22)18-12-15-10-6-7-11-17(15)23-18/h3-12,16H,13H2,1-2H3,(H,20,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5201 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -4.77066	SlogP: 2.1439	Reactive groups: 0

Topological Properties
Globularity: 0.0788075	Sterimol/B1: 2.25762	Sterimol/B2: 3.8561	Sterimol/B3: 4.24894
Sterimol/B4: 6.75608	Sterimol/L: 18.1813

Surface and Volume Properties
Accessible surface: 585.747	Positive charged surface: 380.446	Negative charged surface: 198.785	Volume: 320
Hydrophobic surface: 498.32	Hydrophilic surface: 87.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs01383163
ENAMINE-ZINC03341072