MMsINC Database Search


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MMsINC code: MMs03837950

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9845 kcal/mol

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

Topological Properties
Globularity: 0.092819	Sterimol/B1: 2.27512	Sterimol/B2: 4.03297	Sterimol/B3: 5.47799
Sterimol/B4: 7.6411	Sterimol/L: 16.0441

Surface and Volume Properties
Accessible surface: 601.112	Positive charged surface: 375.233	Negative charged surface: 225.879	Volume: 325.875
Hydrophobic surface: 448.841	Hydrophilic surface: 152.271

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.