MMsINC Database Search


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

MMsINC code: MMs03039646

Type: Ionized
Formula: C₁₄H₂₃N₂O₃+

SMILES:

O(CC[NH+](C)C)c1cc(ccc1)C(N)C(OCC)=O

InChI:

InChI=1/C14H22N2O3/c1-4-18-14(17)13(15)11-6-5-7-12(10-11)19-9-8-16(2)3/h5-7,10,13H,4,8-9,15H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0232 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -1.70906	SlogP: -0.1317	Reactive groups: 0

Topological Properties
Globularity: 0.147704	Sterimol/B1: 2.18135	Sterimol/B2: 4.22126	Sterimol/B3: 4.381
Sterimol/B4: 7.64661	Sterimol/L: 14.2659

Surface and Volume Properties
Accessible surface: 562.645	Positive charged surface: 449.274	Negative charged surface: 113.371	Volume: 279.75
Hydrophobic surface: 395.999	Hydrophilic surface: 166.646

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03039645
PUBCHEM-ZINC03677786