MMsINC Database Search


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

MMsINC code: MMs00202284

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCN(CC1)Cc1cc(ccc1)C

InChI:

InChI=1/C21H26N2O3/c1-16-5-4-6-17(13-16)15-22-9-11-23(12-10-22)21(24)18-7-8-19(25-2)20(14-18)26-3/h4-8,13-14H,9-12,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.044 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -3.81433	SlogP: 3.23662	Reactive groups: 0

Topological Properties
Globularity: 0.0509438	Sterimol/B1: 3.45784	Sterimol/B2: 3.69453	Sterimol/B3: 3.95315
Sterimol/B4: 6.32021	Sterimol/L: 19.101

Surface and Volume Properties
Accessible surface: 640.851	Positive charged surface: 479.431	Negative charged surface: 161.42	Volume: 358.625
Hydrophobic surface: 584.155	Hydrophilic surface: 56.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00202285
ASINEX-ZINC00872195