MMsINC Database Search


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

MMsINC code: MMs00853175

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NC(CC)C)c1cc(nc2c1cccc2)Nc1cc(ccc1C)C

InChI:

InChI=1/C22H25N3O/c1-5-16(4)23-22(26)18-13-21(24-19-9-7-6-8-17(18)19)25-20-12-14(2)10-11-15(20)3/h6-13,16H,5H2,1-4H3,(H,23,26)(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7024 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.54171	SlogP: 5.12354	Reactive groups: 0

Topological Properties
Globularity: 0.0820072	Sterimol/B1: 2.05712	Sterimol/B2: 4.19734	Sterimol/B3: 5.81191
Sterimol/B4: 8.4424	Sterimol/L: 16.2922

Surface and Volume Properties
Accessible surface: 637.354	Positive charged surface: 400.305	Negative charged surface: 232.578	Volume: 361
Hydrophobic surface: 545.174	Hydrophilic surface: 92.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.