MMsINC Database Search


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

MMsINC code: MMs00594725

Type: Neutral
Formula: C₂₁H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1Nc1cc(ccc1C)C)-c1ccncc1

InChI:

InChI=1/C21H18N4/c1-14-7-8-15(2)19(13-14)24-21-17-5-3-4-6-18(17)23-20(25-21)16-9-11-22-12-10-16/h3-13H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3624 kcal/mol

Physical Properties
Molecular Weight: 326.403 g/mol	logS: -6.12791	SlogP: 5.05224	Reactive groups: 0

Topological Properties
Globularity: 0.0473761	Sterimol/B1: 2.24813	Sterimol/B2: 4.25119	Sterimol/B3: 4.99918
Sterimol/B4: 8.14145	Sterimol/L: 13.6653

Surface and Volume Properties
Accessible surface: 566.831	Positive charged surface: 345.415	Negative charged surface: 210.295	Volume: 326.75
Hydrophobic surface: 517.059	Hydrophilic surface: 49.772

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.