MMsINC Database Search


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

MMsINC code: MMs01866193

Type: Neutral
Formula: C₂₄H₂₂N₅+

SMILES:

[n+]12c([nH]c(-c3c4nccnc4ccc3)c1Nc1cc(C)c(cc1)C)c(ccc2)C

InChI:

InChI=1/C24H21N5/c1-15-9-10-18(14-17(15)3)27-24-22(28-23-16(2)6-5-13-29(23)24)19-7-4-8-20-21(19)26-12-11-25-20/h4-14H,1-3H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.337 kcal/mol

Physical Properties
Molecular Weight: 380.475 g/mol	logS: -6.31717	SlogP: 5.03246	Reactive groups: 0

Topological Properties
Globularity: 0.166946	Sterimol/B1: 2.81304	Sterimol/B2: 4.45401	Sterimol/B3: 5.1188
Sterimol/B4: 9.19139	Sterimol/L: 14.4613

Surface and Volume Properties
Accessible surface: 632.972	Positive charged surface: 433.929	Negative charged surface: 199.043	Volume: 379
Hydrophobic surface: 548.237	Hydrophilic surface: 84.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.