MMsINC Database Search


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

MMsINC code: MMs01990653

Type: Ionized
Formula: C₂₀H₂₇N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1)C1CCCCC1)CCC(=O)[O-]

InChI:

InChI=1/C20H28N2O3/c23-19(10-11-20(24)25)22-14-12-21(13-15-22)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h6-9,16H,1-5,10-15H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4412 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -4.49582	SlogP: 1.913	Reactive groups: 0

Topological Properties
Globularity: 0.0340593	Sterimol/B1: 2.86796	Sterimol/B2: 2.91633	Sterimol/B3: 3.98789
Sterimol/B4: 5.33339	Sterimol/L: 21.5792

Surface and Volume Properties
Accessible surface: 629.045	Positive charged surface: 451.696	Negative charged surface: 177.349	Volume: 350.125
Hydrophobic surface: 487.002	Hydrophilic surface: 142.043

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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:

MMs01990652
IFLAB-ZINC02457540