MMsINC Database Search


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

MMsINC code: MMs03576409

Type: Neutral
Formula: C₁₉H₂₀N₃O₂+

SMILES:

O1Cc2[n+](CC1)c1c([nH]2)cc(N(C(=O)c2ccc(cc2)C)C)cc1

InChI:

InChI=1/C19H19N3O2/c1-13-3-5-14(6-4-13)19(23)21(2)15-7-8-17-16(11-15)20-18-12-24-10-9-22(17)18/h3-8,11H,9-10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.323 kcal/mol

Physical Properties
Molecular Weight: 322.388 g/mol	logS: -4.10898	SlogP: 3.10342	Reactive groups: 0

Topological Properties
Globularity: 0.0138501	Sterimol/B1: 2.58298	Sterimol/B2: 3.02281	Sterimol/B3: 3.95091
Sterimol/B4: 4.01687	Sterimol/L: 18.5478

Surface and Volume Properties
Accessible surface: 572.582	Positive charged surface: 410.569	Negative charged surface: 162.013	Volume: 309.75
Hydrophobic surface: 459.257	Hydrophilic surface: 113.325

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.