MMsINC Database Search


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

MMsINC code: MMs00894100

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1NC(=O)C=1c2c(cccc2)C(=O)N(C=1)c1ccc(OC)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.203 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.22455	SlogP: 4.65222	Reactive groups: 0

Topological Properties
Globularity: 0.0339442	Sterimol/B1: 2.56266	Sterimol/B2: 4.2723	Sterimol/B3: 6.98894
Sterimol/B4: 7.71861	Sterimol/L: 18.2202

Surface and Volume Properties
Accessible surface: 698.08	Positive charged surface: 452.208	Negative charged surface: 245.872	Volume: 395.75
Hydrophobic surface: 631.608	Hydrophilic surface: 66.472

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.