MMsINC Database Search


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

MMsINC code: MMs00894099

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)C=2c3c(cccc3)C(=O)N(C=2)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C25H22N2O4/c1-3-31-20-12-8-17(9-13-20)26-24(28)23-16-27(18-10-14-19(30-2)15-11-18)25(29)22-7-5-4-6-21(22)23/h4-16H,3H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.947 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.07784	SlogP: 4.7339	Reactive groups: 0

Topological Properties
Globularity: 0.0257958	Sterimol/B1: 2.96181	Sterimol/B2: 4.27222	Sterimol/B3: 4.36819
Sterimol/B4: 9.50829	Sterimol/L: 20.5984

Surface and Volume Properties
Accessible surface: 714.474	Positive charged surface: 447.195	Negative charged surface: 267.279	Volume: 395
Hydrophobic surface: 615.323	Hydrophilic surface: 99.151

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.