MMsINC Database Search


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

MMsINC code: MMs01943512

Type: Ionized
Formula: C₁₈H₂₆N₃O₃+

SMILES:

O(C)c1cc2cc([nH]c2cc1OC)C(=O)N(C)C1CC[NH+](CC1)C

InChI:

InChI=1/C18H25N3O3/c1-20-7-5-13(6-8-20)21(2)18(22)15-9-12-10-16(23-3)17(24-4)11-14(12)19-15/h9-11,13,19H,5-8H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5627 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -2.39448	SlogP: 0.9342	Reactive groups: 0

Topological Properties
Globularity: 0.0269677	Sterimol/B1: 3.04627	Sterimol/B2: 3.72487	Sterimol/B3: 4.30678
Sterimol/B4: 5.02178	Sterimol/L: 18.8934

Surface and Volume Properties
Accessible surface: 613.082	Positive charged surface: 510.478	Negative charged surface: 97.3942	Volume: 337.5
Hydrophobic surface: 507.776	Hydrophilic surface: 105.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01943511
IBS-ZINC05350094