MMsINC Database Search


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

MMsINC code: MMs01392605

Type: Ionized
Formula: C₂₀H₂₄N₃O₂+

SMILES:

O=C(NCC(=O)N1CC[NH+](CC1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H23N3O2/c1-22-11-13-23(14-12-22)19(24)15-21-20(25)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5363 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -4.04631	SlogP: 0.4403	Reactive groups: 0

Topological Properties
Globularity: 0.0224983	Sterimol/B1: 2.49768	Sterimol/B2: 3.94904	Sterimol/B3: 4.44303
Sterimol/B4: 4.50979	Sterimol/L: 21.4281

Surface and Volume Properties
Accessible surface: 639.759	Positive charged surface: 446.864	Negative charged surface: 187.553	Volume: 346.875
Hydrophobic surface: 512.836	Hydrophilic surface: 126.923

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

Parent related molecule:

MMs01392604
ENAMINE-ZINC03355860