MMsINC Database Search


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

MMsINC code: MMs03433787

Type: Neutral
Formula: C₂₁H₂₁N₄+

SMILES:

[n+]1(c2c([nH]c1N(C(C)c1cccnc1)c1ccccc1)cccc2)C

InChI:

InChI=1/C21H20N4/c1-16(17-9-8-14-22-15-17)25(18-10-4-3-5-11-18)21-23-19-12-6-7-13-20(19)24(21)2/h3-16H,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5395 kcal/mol

Physical Properties
Molecular Weight: 329.427 g/mol	logS: -4.86418	SlogP: 4.7414	Reactive groups: 0

Topological Properties
Globularity: 0.215427	Sterimol/B1: 2.61288	Sterimol/B2: 2.82873	Sterimol/B3: 5.77088
Sterimol/B4: 8.02301	Sterimol/L: 14.9273

Surface and Volume Properties
Accessible surface: 573.303	Positive charged surface: 367.017	Negative charged surface: 206.285	Volume: 338
Hydrophobic surface: 502.104	Hydrophilic surface: 71.199

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.