MMsINC Database Search


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

MMsINC code: MMs02856041

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O(C(=O)c1ccc(NCC)cc1)CC(O)C[NH+]1CCCC1

InChI:

InChI=1/C16H24N2O3/c1-2-17-14-7-5-13(6-8-14)16(20)21-12-15(19)11-18-9-3-4-10-18/h5-8,15,17,19H,2-4,9-12H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6838 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.11362	SlogP: 0.3148	Reactive groups: 0

Topological Properties
Globularity: 0.0240001	Sterimol/B1: 2.51989	Sterimol/B2: 3.25038	Sterimol/B3: 3.3518
Sterimol/B4: 6.75603	Sterimol/L: 19.5331

Surface and Volume Properties
Accessible surface: 589.625	Positive charged surface: 451.647	Negative charged surface: 137.978	Volume: 304.25
Hydrophobic surface: 458.769	Hydrophilic surface: 130.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02856040
PUBCHEM-ZINC02020739