MMsINC Database Search


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

MMsINC code: MMs00964993

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C23H25N3O2/c1-16(2)17-7-9-18(10-8-17)24-22-15-20(19-5-3-4-6-21(19)25-22)23(27)26-11-13-28-14-12-26/h3-10,15-16H,11-14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.371 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.74098	SlogP: 4.5742	Reactive groups: 0

Topological Properties
Globularity: 0.0489427	Sterimol/B1: 2.41923	Sterimol/B2: 3.43897	Sterimol/B3: 4.616
Sterimol/B4: 7.62794	Sterimol/L: 18.4901

Surface and Volume Properties
Accessible surface: 654.122	Positive charged surface: 450.485	Negative charged surface: 198.498	Volume: 372.375
Hydrophobic surface: 541.349	Hydrophilic surface: 112.773

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.