MMsINC Database Search


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

MMsINC code: MMs00551718

Type: Neutral
Formula: C₂₅H₂₃N₃

SMILES:

[nH]1cc(c2c1cccc2)C(c1ccc(N(C)C)cc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H23N3/c1-28(2)18-13-11-17(12-14-18)25(21-15-26-23-9-5-3-7-19(21)23)22-16-27-24-10-6-4-8-20(22)24/h3-16,25-27H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.471 kcal/mol

Physical Properties
Molecular Weight: 365.48 g/mol	logS: -5.33748	SlogP: 5.8954	Reactive groups: 0

Topological Properties
Globularity: 0.225353	Sterimol/B1: 2.45926	Sterimol/B2: 5.77112	Sterimol/B3: 6.87127
Sterimol/B4: 6.91111	Sterimol/L: 13.8544

Surface and Volume Properties
Accessible surface: 644.174	Positive charged surface: 405.094	Negative charged surface: 229.34	Volume: 375.125
Hydrophobic surface: 566.057	Hydrophilic surface: 78.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.