MMsINC Database Search


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

MMsINC code: MMs02218973

Type: Neutral
Formula: C₂₂H₂₇N₅

SMILES:

[nH]1c2c(c3c1ccnc3)cc1c(ccnc1NCCCN(CC)CC)c2C

InChI:

InChI=1/C22H27N5/c1-4-27(5-2)12-6-9-24-22-18-13-17-19-14-23-10-8-20(19)26-21(17)15(3)16(18)7-11-25-22/h7-8,10-11,13-14,26H,4-6,9,12H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.315 kcal/mol

Physical Properties
Molecular Weight: 361.493 g/mol	logS: -3.90533	SlogP: 4.71652	Reactive groups: 0

Topological Properties
Globularity: 0.0322459	Sterimol/B1: 2.5266	Sterimol/B2: 4.06144	Sterimol/B3: 4.93502
Sterimol/B4: 8.84488	Sterimol/L: 17.8537

Surface and Volume Properties
Accessible surface: 675.568	Positive charged surface: 492.107	Negative charged surface: 160.197	Volume: 374.25
Hydrophobic surface: 573.774	Hydrophilic surface: 101.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules

MMs02218974
NCID-ZINC01551834