MMsINC Database Search


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

MMsINC code: MMs01146878

Type: Neutral
Formula: C₂₅H₂₉N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(-c2cc(ccc2C)C)c(c1)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C25H29N3O2/c1-17-10-12-27(13-11-17)25(29)24-16-22(20-6-5-7-21(15-20)30-4)26-28(24)23-14-18(2)8-9-19(23)3/h5-9,14-17H,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.99 kcal/mol

Physical Properties
Molecular Weight: 403.526 g/mol	logS: -6.08117	SlogP: 5.03684	Reactive groups: 0

Topological Properties
Globularity: 0.0828591	Sterimol/B1: 2.16508	Sterimol/B2: 3.49626	Sterimol/B3: 5.494
Sterimol/B4: 9.9999	Sterimol/L: 17.318

Surface and Volume Properties
Accessible surface: 706.859	Positive charged surface: 480.559	Negative charged surface: 226.301	Volume: 409.5
Hydrophobic surface: 641.477	Hydrophilic surface: 65.382

Pharmacophoric Properties
Hydrogen bond donors: 0	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.