MMsINC Database Search


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

MMsINC code: MMs01443590

Type: Neutral
Formula: C₁₉H₂₄N₃O₃+

SMILES:

o1cccc1C(=O)N1CC[NH+](CC1)C(C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C19H23N3O3/c1-14-5-7-16(8-6-14)20-18(23)15(2)21-9-11-22(12-10-21)19(24)17-4-3-13-25-17/h3-8,13,15H,9-12H2,1-2H3,(H,20,23)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7285 kcal/mol

Physical Properties
Molecular Weight: 342.419 g/mol	logS: -3.99649	SlogP: 0.95592	Reactive groups: 0

Topological Properties
Globularity: 0.0651954	Sterimol/B1: 3.34891	Sterimol/B2: 3.53506	Sterimol/B3: 4.1255
Sterimol/B4: 8.006	Sterimol/L: 17.5645

Surface and Volume Properties
Accessible surface: 625.485	Positive charged surface: 404.572	Negative charged surface: 220.913	Volume: 341.25
Hydrophobic surface: 530.206	Hydrophilic surface: 95.279

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01443591
ENAMINE-ZINC03440281