MMsINC Database Search


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

MMsINC code: MMs02619680

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

O1c2c(C=C(c3ccc(NC(=O)c4ccc(cc4C)C)cc3OC)C1=O)cccc2

InChI:

InChI=1/C25H21NO4/c1-15-8-10-19(16(2)12-15)24(27)26-18-9-11-20(23(14-18)29-3)21-13-17-6-4-5-7-22(17)30-25(21)28/h4-14H,1-3H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.297 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -7.5167	SlogP: 5.02394	Reactive groups: 0

Topological Properties
Globularity: 0.032738	Sterimol/B1: 3.33631	Sterimol/B2: 3.68028	Sterimol/B3: 3.71485
Sterimol/B4: 5.84784	Sterimol/L: 21.6262

Surface and Volume Properties
Accessible surface: 682.392	Positive charged surface: 419.948	Negative charged surface: 262.444	Volume: 385.25
Hydrophobic surface: 605.466	Hydrophilic surface: 76.926

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.