MMsINC Database Search


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

MMsINC code: MMs01173433

Type: Neutral
Formula: C₂₅H₃₂N₂O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C(CC)(C)C)Cc1ccc(cc1)C(=O)NCC(C)C

InChI:

InChI=1/C25H32N2O3/c1-6-25(4,5)20-11-12-22-21(13-20)27(23(28)16-30-22)15-18-7-9-19(10-8-18)24(29)26-14-17(2)3/h7-13,17H,6,14-16H2,1-5H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.13 kcal/mol

Physical Properties
Molecular Weight: 408.542 g/mol	logS: -6.85978	SlogP: 4.952	Reactive groups: 0

Topological Properties
Globularity: 0.0943274	Sterimol/B1: 2.20135	Sterimol/B2: 3.55929	Sterimol/B3: 5.05409
Sterimol/B4: 10.8889	Sterimol/L: 16.7549

Surface and Volume Properties
Accessible surface: 707.834	Positive charged surface: 465.7	Negative charged surface: 242.134	Volume: 417.375
Hydrophobic surface: 525.376	Hydrophilic surface: 182.458

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.