MMsINC Database Search


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

MMsINC code: MMs02384202

Type: Ionized
Formula: C₂₆H₂₆N₂O₃

SMILES:

[o+]1c2c(ccc(N(CC)CC)c2)c(c2c1cc(NCC)cc2)-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C26H26N2O3/c1-4-27-17-11-13-21-23(15-17)31-24-16-18(28(5-2)6-3)12-14-22(24)25(21)19-9-7-8-10-20(19)26(29)30/h7-16,27H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.511 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -8.31287	SlogP: 5.1756	Reactive groups: 0

Topological Properties
Globularity: 0.0753285	Sterimol/B1: 2.59253	Sterimol/B2: 3.62726	Sterimol/B3: 5.48064
Sterimol/B4: 11.3753	Sterimol/L: 18.3884

Surface and Volume Properties
Accessible surface: 703.118	Positive charged surface: 456.695	Negative charged surface: 240.576	Volume: 416.25
Hydrophobic surface: 529.932	Hydrophilic surface: 173.186

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02384201
NCID-ZINC04366135