MMsINC Database Search


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

MMsINC code: MMs00378998

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NCCNc1nc2cc(C)c(cc2cc1C)C)c1cc(ccc1)C

InChI:

InChI=1/C22H25N3O/c1-14-6-5-7-18(10-14)22(26)24-9-8-23-21-17(4)12-19-11-15(2)16(3)13-20(19)25-21/h5-7,10-13H,8-9H2,1-4H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2836 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.60384	SlogP: 4.31038	Reactive groups: 0

Topological Properties
Globularity: 0.00649782	Sterimol/B1: 2.37776	Sterimol/B2: 2.51232	Sterimol/B3: 5.10388
Sterimol/B4: 6.36164	Sterimol/L: 20.7885

Surface and Volume Properties
Accessible surface: 675.883	Positive charged surface: 422.093	Negative charged surface: 248.48	Volume: 359.875
Hydrophobic surface: 601.461	Hydrophilic surface: 74.422

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.