MMsINC Database Search


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

MMsINC code: MMs00681601

Type: Neutral
Formula: C₂₂H₃₄N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CN1CCC(CC1)C(=O)NC1CCCCCC1

InChI:

InChI=1/C22H34N2O3/c1-26-20-10-9-17(15-21(20)27-2)16-24-13-11-18(12-14-24)22(25)23-19-7-5-3-4-6-8-19/h9-10,15,18-19H,3-8,11-14,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2572 kcal/mol

Physical Properties
Molecular Weight: 374.525 g/mol	logS: -3.82488	SlogP: 4.0212	Reactive groups: 0

Topological Properties
Globularity: 0.108403	Sterimol/B1: 2.38397	Sterimol/B2: 2.41963	Sterimol/B3: 7.16101
Sterimol/B4: 7.89627	Sterimol/L: 18.7232

Surface and Volume Properties
Accessible surface: 687.067	Positive charged surface: 560.932	Negative charged surface: 126.135	Volume: 386.75
Hydrophobic surface: 630.444	Hydrophilic surface: 56.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00681602
CHEMBRIDGE-ZINC01179406