MMsINC Database Search


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

MMsINC code: MMs00803167

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccccc1C(=O)N1CCCCC1

InChI:

InChI=1/C21H24N2O4/c1-26-18-11-10-15(14-19(18)27-2)20(24)22-17-9-5-4-8-16(17)21(25)23-12-6-3-7-13-23/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.953 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.24992	SlogP: 3.5822	Reactive groups: 0

Topological Properties
Globularity: 0.0483718	Sterimol/B1: 2.08956	Sterimol/B2: 3.53882	Sterimol/B3: 4.07308
Sterimol/B4: 10.1869	Sterimol/L: 16.0665

Surface and Volume Properties
Accessible surface: 638.184	Positive charged surface: 462.435	Negative charged surface: 175.749	Volume: 356.375
Hydrophobic surface: 568.556	Hydrophilic surface: 69.628

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: no related molecules available.