MMsINC Database Search


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

MMsINC code: MMs01025128

Type: Neutral
Formula: C₂₄H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C24H24N2O3/c1-16-5-8-18(9-6-16)15-26-22-12-17(2)7-10-20(22)21(23(26)24(27)28)14-25-13-19-4-3-11-29-19/h3-12,25H,13-15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1925 kcal/mol

Physical Properties
Molecular Weight: 388.467 g/mol	logS: -5.66682	SlogP: 5.68664	Reactive groups: 0

Topological Properties
Globularity: 0.0750014	Sterimol/B1: 2.45727	Sterimol/B2: 3.18198	Sterimol/B3: 5.19259
Sterimol/B4: 9.06935	Sterimol/L: 18.6468

Surface and Volume Properties
Accessible surface: 686.113	Positive charged surface: 395.533	Negative charged surface: 285.447	Volume: 384
Hydrophobic surface: 571.862	Hydrophilic surface: 114.251

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.