MMsINC Database Search


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

MMsINC code: MMs01213478

Type: Neutral
Formula: C₂₅H₂₈N₄O

SMILES:

O=C(N1CCN(CC1)c1nc(nc(C)c1C)-c1cc(ccc1)C)c1ccccc1C

InChI:

InChI=1/C25H28N4O/c1-17-8-7-10-21(16-17)23-26-20(4)19(3)24(27-23)28-12-14-29(15-13-28)25(30)22-11-6-5-9-18(22)2/h5-11,16H,12-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.113 kcal/mol

Physical Properties
Molecular Weight: 400.526 g/mol	logS: -6.61709	SlogP: 4.33968	Reactive groups: 0

Topological Properties
Globularity: 0.0873558	Sterimol/B1: 3.38239	Sterimol/B2: 3.91226	Sterimol/B3: 4.82453
Sterimol/B4: 9.0384	Sterimol/L: 17.1954

Surface and Volume Properties
Accessible surface: 702.489	Positive charged surface: 454.981	Negative charged surface: 242.339	Volume: 410
Hydrophobic surface: 650.766	Hydrophilic surface: 51.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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.