MMsINC Database Search


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

MMsINC code: MMs00547161

Type: Neutral
Formula: C₂₀H₂₂N₄

SMILES:

[nH]1cc(c2c1cccc2)CCn1c(c2c(c1C)c(nnc2C)C)C

InChI:

InChI=1/C20H22N4/c1-12-19-14(3)24(15(4)20(19)13(2)23-22-12)10-9-16-11-21-18-8-6-5-7-17(16)18/h5-8,11,21H,9-10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4696 kcal/mol

Physical Properties
Molecular Weight: 318.424 g/mol	logS: -3.7075	SlogP: 4.65535	Reactive groups: 0

Topological Properties
Globularity: 0.0257723	Sterimol/B1: 1.969	Sterimol/B2: 2.59234	Sterimol/B3: 2.88612
Sterimol/B4: 8.00751	Sterimol/L: 15.9828

Surface and Volume Properties
Accessible surface: 566.998	Positive charged surface: 328.313	Negative charged surface: 223.344	Volume: 327.125
Hydrophobic surface: 471.936	Hydrophilic surface: 95.062

Pharmacophoric Properties
Hydrogen bond donors: 1	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.