MMsINC Database Search


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

MMsINC code: MMs01683401

Type: Ionized
Formula: C₁₈H₂₂N₅O₂+

SMILES:

O=C(C)c1ccccc1NC(=O)C[NH+]1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H21N5O2/c1-14(24)15-5-2-3-6-16(15)21-17(25)13-22-9-11-23(12-10-22)18-19-7-4-8-20-18/h2-8H,9-13H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1729 kcal/mol

Physical Properties
Molecular Weight: 340.407 g/mol	logS: -3.14793	SlogP: 0.0228	Reactive groups: 0

Topological Properties
Globularity: 0.0758253	Sterimol/B1: 2.51707	Sterimol/B2: 4.20753	Sterimol/B3: 4.91513
Sterimol/B4: 7.73825	Sterimol/L: 18.5381

Surface and Volume Properties
Accessible surface: 609.686	Positive charged surface: 454.227	Negative charged surface: 155.459	Volume: 332.25
Hydrophobic surface: 494.19	Hydrophilic surface: 115.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01683400
ENAMINE-ZINC06602250