MMsINC Database Search


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

MMsINC code: MMs00773223

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C\c2c3c(ccc2)cccc3)cc1)CCC

InChI:

InChI=1/C23H21NO3/c1-2-16-27-23(26)19-10-13-20(14-11-19)24-22(25)15-12-18-8-5-7-17-6-3-4-9-21(17)18/h3-15H,2,16H2,1H3,(H,24,25)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3729 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.64928	SlogP: 5.0585	Reactive groups: 0

Topological Properties
Globularity: 0.00893307	Sterimol/B1: 2.65775	Sterimol/B2: 3.49832	Sterimol/B3: 4.87618
Sterimol/B4: 5.14896	Sterimol/L: 23.1008

Surface and Volume Properties
Accessible surface: 669.371	Positive charged surface: 381.912	Negative charged surface: 276.92	Volume: 359.625
Hydrophobic surface: 562.988	Hydrophilic surface: 106.383

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.