MMsINC Database Search


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

MMsINC code: MMs01018509

Type: Ionized
Formula: C₁₉H₂₆N₃O₂+

SMILES:

O=C1N2C(CCCC2)C(c2c1cccc2)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C19H25N3O2/c1-20-10-12-21(13-11-20)19(24)17-14-6-2-3-7-15(14)18(23)22-9-5-4-8-16(17)22/h2-3,6-7,16-17H,4-5,8-13H2,1H3/p+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6706 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -2.32652	SlogP: 0.1354	Reactive groups: 0

Topological Properties
Globularity: 0.129362	Sterimol/B1: 2.91488	Sterimol/B2: 4.70909	Sterimol/B3: 5.67237
Sterimol/B4: 6.26323	Sterimol/L: 14.4574

Surface and Volume Properties
Accessible surface: 567.898	Positive charged surface: 441.671	Negative charged surface: 126.227	Volume: 331.625
Hydrophobic surface: 473.277	Hydrophilic surface: 94.621

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01018508
CHEMDIV-ZINC06769440