MMsINC Database Search


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

MMsINC code: MMs03646768

Type: Neutral
Formula: C₂₃H₂₃N₃O₂

SMILES:

O(CCC)c1ccc(cc1)-c1c(C)c(nc(N)c1C#N)-c1ccc(OC)cc1

InChI:

InChI=1/C23H23N3O2/c1-4-13-28-19-11-5-16(6-12-19)21-15(2)22(26-23(25)20(21)14-24)17-7-9-18(27-3)10-8-17/h5-12H,4,13H2,1-3H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.515 kcal/mol

Physical Properties
Molecular Weight: 373.456 g/mol	logS: -6.12158	SlogP: 4.9753	Reactive groups: 0

Topological Properties
Globularity: 0.0355722	Sterimol/B1: 2.46756	Sterimol/B2: 2.5469	Sterimol/B3: 4.51126
Sterimol/B4: 8.74693	Sterimol/L: 20.4119

Surface and Volume Properties
Accessible surface: 678.609	Positive charged surface: 450.037	Negative charged surface: 224.006	Volume: 372.625
Hydrophobic surface: 499.513	Hydrophilic surface: 179.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.