MMsINC Database Search


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MMsINC code: MMs03838087

Type: Neutral
Formula: C₁₉H₂₂N₃O₂+

SMILES:

OC(C)c1[n+](c2c([nH]1)cccc2)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H21N3O2/c1-13(15-8-4-3-5-9-15)20-18(24)12-22-17-11-7-6-10-16(17)21-19(22)14(2)23/h3-11,13-14,23H,12H2,1-2H3,(H,20,24)/p+1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9947 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -3.87193	SlogP: 2.8435	Reactive groups: 0

Topological Properties
Globularity: 0.081738	Sterimol/B1: 2.8895	Sterimol/B2: 3.08821	Sterimol/B3: 4.61642
Sterimol/B4: 8.4638	Sterimol/L: 16.4454

Surface and Volume Properties
Accessible surface: 597.408	Positive charged surface: 386.494	Negative charged surface: 210.914	Volume: 324.25
Hydrophobic surface: 460.124	Hydrophilic surface: 137.284

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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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Ions/Tautomers related molecules: no related molecules available.