MMsINC Database Search


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

MMsINC code: MMs00825486

Type: Ionized
Formula: C₁₈H₂₂N₃O₃+

SMILES:

O=C1N(CC(=O)N2CC[NH+](CC2)CC(C)=C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H21N3O3/c1-13(2)11-19-7-9-20(10-8-19)16(22)12-21-17(23)14-5-3-4-6-15(14)18(21)24/h3-6H,1,7-12H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5386 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -2.53683	SlogP: -0.4142	Reactive groups: 0

Topological Properties
Globularity: 0.0549849	Sterimol/B1: 2.67605	Sterimol/B2: 2.92123	Sterimol/B3: 4.44341
Sterimol/B4: 4.94865	Sterimol/L: 18.4978

Surface and Volume Properties
Accessible surface: 588.435	Positive charged surface: 384.325	Negative charged surface: 204.111	Volume: 323.5
Hydrophobic surface: 429.47	Hydrophilic surface: 158.965

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00825485
CHEMBRIDGE-ZINC05008709