MMsINC Database Search


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

MMsINC code: MMs01000441

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

n12nc(cc1-c1c(NC2c2ccc(N(C)C)cc2)c(ccc1)C)C

InChI:

InChI=1/C20H22N4/c1-13-6-5-7-17-18-12-14(2)22-24(18)20(21-19(13)17)15-8-10-16(11-9-15)23(3)4/h5-12,20-21H,1-4H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.223 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -4.10531	SlogP: 4.30084	Reactive groups: 0

Topological Properties
Globularity: 0.0814176	Sterimol/B1: 2.14233	Sterimol/B2: 3.84835	Sterimol/B3: 3.90251
Sterimol/B4: 10.3485	Sterimol/L: 16.3245

Surface and Volume Properties
Accessible surface: 596.713	Positive charged surface: 410.414	Negative charged surface: 186.299	Volume: 326.5
Hydrophobic surface: 575.398	Hydrophilic surface: 21.315

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.