MMsINC Database Search


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

MMsINC code: MMs00929051

Type: Ionized
Formula: C₁₈H₃₀N₃O₄+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1c(C)c(n(CC)c1C)C(OCC)=O

InChI:

InChI=1/C18H29N3O4/c1-5-21-14(4)15(13(3)16(21)18(23)25-6-2)17(22)19-7-8-20-9-11-24-12-10-20/h5-12H2,1-4H3,(H,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6752 kcal/mol

Physical Properties
Molecular Weight: 352.455 g/mol	logS: -1.69615	SlogP: 0.21284	Reactive groups: 0

Topological Properties
Globularity: 0.0601966	Sterimol/B1: 2.68322	Sterimol/B2: 2.98294	Sterimol/B3: 4.99025
Sterimol/B4: 6.40907	Sterimol/L: 18.7676

Surface and Volume Properties
Accessible surface: 640.636	Positive charged surface: 495.46	Negative charged surface: 145.177	Volume: 358.625
Hydrophobic surface: 492.686	Hydrophilic surface: 147.95

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:

MMs00929050
CHEMDIV-ZINC04142791