MMsINC Database Search


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

MMsINC code: MMs00927419

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

O(CCn1c2c(nc1CNc1ccc(OCC)cc1)cccc2)c1ccccc1C

InChI:

InChI=1/C25H27N3O2/c1-3-29-21-14-12-20(13-15-21)26-18-25-27-22-9-5-6-10-23(22)28(25)16-17-30-24-11-7-4-8-19(24)2/h4-15,26H,3,16-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8286 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -5.47755	SlogP: 5.96732	Reactive groups: 0

Topological Properties
Globularity: 0.107451	Sterimol/B1: 3.79779	Sterimol/B2: 4.96559	Sterimol/B3: 6.23207
Sterimol/B4: 8.36346	Sterimol/L: 18.7814

Surface and Volume Properties
Accessible surface: 736.294	Positive charged surface: 464.313	Negative charged surface: 271.981	Volume: 412.375
Hydrophobic surface: 664.213	Hydrophilic surface: 72.081

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.