MMsINC Database Search


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

MMsINC code: MMs00647055

Type: Neutral
Formula: C₂₃H₂₃N₃O

SMILES:

o1cccc1CNc1nc(nc2c1cccc2)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C23H23N3O/c1-23(2,3)17-12-10-16(11-13-17)21-25-20-9-5-4-8-19(20)22(26-21)24-15-18-7-6-14-27-18/h4-14H,15H2,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7105 kcal/mol

Physical Properties
Molecular Weight: 357.457 g/mol	logS: -8.46685	SlogP: 6.0658	Reactive groups: 0

Topological Properties
Globularity: 0.0337266	Sterimol/B1: 2.38623	Sterimol/B2: 4.8621	Sterimol/B3: 5.60625
Sterimol/B4: 7.46904	Sterimol/L: 16.9414

Surface and Volume Properties
Accessible surface: 655.144	Positive charged surface: 368.675	Negative charged surface: 275.398	Volume: 365.625
Hydrophobic surface: 544.038	Hydrophilic surface: 111.106

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.