MMsINC Database Search


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

NCID-ZINC04823856

MMsINC code: MMs02410114

Type: Ionized
Formula: C₂₁H₂₉N₇O+2

SMILES:

Oc1c(cc(Nc2ncnc3[nH]cnc23)cc1C[NH+]1CCCC1)C[NH+]1CCCC1

InChI:

InChI=1/C21H27N7O/c29-19-15(11-27-5-1-2-6-27)9-17(10-16(19)12-28-7-3-4-8-28)26-21-18-20(23-13-22-18)24-14-25-21/h9-10,13-14,29H,1-8,11-12H2,(H2,22,23,24,25,26)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7823 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.511 g/mol	logS: -3.84045	SlogP: 0.6923	Reactive groups: 0

Topological Properties
Globularity: 0.129812	Sterimol/B1: 2.94988	Sterimol/B2: 4.47882	Sterimol/B3: 5.47325
Sterimol/B4: 9.53064	Sterimol/L: 16.7855

Surface and Volume Properties
Accessible surface: 674.809	Positive charged surface: 570.173	Negative charged surface: 104.636	Volume: 392.25
Hydrophobic surface: 487.882	Hydrophilic surface: 186.927

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 2
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:

MMs02410113
NCID-ZINC04823856