MMsINC Database Search


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

MMsINC code: MMs03699848

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

O=C1NC(=O)N(CCCCC(OCC)=O)C(Cc2ccccc2)=C1C(C)C

InChI:

InChI=1/C21H28N2O4/c1-4-27-18(24)12-8-9-13-23-17(14-16-10-6-5-7-11-16)19(15(2)3)20(25)22-21(23)26/h5-7,10-11,15H,4,8-9,12-14H2,1-3H3,(H,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5857 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -4.50346	SlogP: 3.42437	Reactive groups: 1

Topological Properties
Globularity: 0.0796939	Sterimol/B1: 2.97487	Sterimol/B2: 4.60169	Sterimol/B3: 5.72432
Sterimol/B4: 6.66326	Sterimol/L: 18.5761

Surface and Volume Properties
Accessible surface: 657.514	Positive charged surface: 436.795	Negative charged surface: 220.719	Volume: 369.5
Hydrophobic surface: 461.339	Hydrophilic surface: 196.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.