MMsINC Database Search


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

MMsINC code: MMs02520692

Type: Tautomer
Formula: C₂₁H₂₂N₄

SMILES:

n1cccnc1N1CCN(CC1)Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H22N4/c1-2-5-19(6-3-1)20-9-7-18(8-10-20)17-24-13-15-25(16-14-24)21-22-11-4-12-23-21/h1-12H,13-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.3 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -5.0579	SlogP: 3.7322	Reactive groups: 0

Topological Properties
Globularity: 0.0731417	Sterimol/B1: 3.30124	Sterimol/B2: 3.42906	Sterimol/B3: 4.38699
Sterimol/B4: 6.45457	Sterimol/L: 18.7809

Surface and Volume Properties
Accessible surface: 614.607	Positive charged surface: 421.204	Negative charged surface: 182.332	Volume: 338.625
Hydrophobic surface: 574.223	Hydrophilic surface: 40.384

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:

Parent related molecule:

MMs02520691
NIH-ZINC00239552