MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00483897

Type: Ionized
Formula: C₁₉H₂₂N₃O₃+

SMILES:

Oc1ccc(cc1)CC([NH3+])C(=O)N1Cc2c(CC1C(=O)N)cccc2

InChI:

InChI=1/C19H21N3O3/c20-16(9-12-5-7-15(23)8-6-12)19(25)22-11-14-4-2-1-3-13(14)10-17(22)18(21)24/h1-8,16-17,23H,9-11,20H2,(H2,21,24)/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5071 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -3.02184	SlogP: 0.25034	Reactive groups: 0

Topological Properties
Globularity: 0.0803219	Sterimol/B1: 3.23803	Sterimol/B2: 3.70316	Sterimol/B3: 3.94493
Sterimol/B4: 8.62636	Sterimol/L: 16.1106

Surface and Volume Properties
Accessible surface: 586.669	Positive charged surface: 366.546	Negative charged surface: 220.123	Volume: 329.875
Hydrophobic surface: 378.502	Hydrophilic surface: 208.167

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00483896
BACHEM-ZINC02560780