MMsINC Database Search


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

MMsINC code: MMs02223853

Type: Ionized
Formula: C₁₄H₂₃N₂O₃+

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)CC[NH+](C)C)CC

InChI:

InChI=1/C14H22N2O3/c1-6-19-14(18)12-9(2)13(15-10(12)3)11(17)7-8-16(4)5/h15H,6-8H2,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2877 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -1.22415	SlogP: 0.52554	Reactive groups: 0

Topological Properties
Globularity: 0.035946	Sterimol/B1: 2.38741	Sterimol/B2: 3.58657	Sterimol/B3: 3.95836
Sterimol/B4: 5.82706	Sterimol/L: 17.3693

Surface and Volume Properties
Accessible surface: 549.29	Positive charged surface: 423.518	Negative charged surface: 125.772	Volume: 279
Hydrophobic surface: 390.792	Hydrophilic surface: 158.498

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:

MMs02223852
NCID-ZINC01561740