MMsINC Database Search


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

MMsINC code: MMs01059231

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1cccc1CNCc1c2c(n(Cc3ccc(cc3)C=C)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C25H24N2O3/c1-3-18-7-9-19(10-8-18)16-27-23-13-17(2)6-11-21(23)22(24(27)25(28)29)15-26-14-20-5-4-12-30-20/h3-13,26H,1,14-16H2,2H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.61 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.28959	SlogP: 6.02122	Reactive groups: 0

Topological Properties
Globularity: 0.071459	Sterimol/B1: 2.32218	Sterimol/B2: 3.56702	Sterimol/B3: 4.16822
Sterimol/B4: 10.0982	Sterimol/L: 19.7055

Surface and Volume Properties
Accessible surface: 692.467	Positive charged surface: 389.751	Negative charged surface: 298.791	Volume: 397.875
Hydrophobic surface: 541.611	Hydrophilic surface: 150.856

Pharmacophoric Properties
Hydrogen bond donors: 3	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.