MMsINC Database Search


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

CHEMDIV-ZINC04658122

MMsINC code: MMs00939774

Type: Ionized
Formula: C₂₅H₂₈N₅O+

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3N2CC[NH+](CC2)CC)-c2ccccc2)cc1

InChI:

InChI=1/C25H27N5O/c1-3-28-13-15-29(16-14-28)24-23-22(19-7-5-4-6-8-19)17-30(25(23)27-18-26-24)20-9-11-21(31-2)12-10-20/h4-12,17-18H,3,13-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.874 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.533 g/mol	logS: -6.59755	SlogP: 2.8209	Reactive groups: 0

Topological Properties
Globularity: 0.0484286	Sterimol/B1: 2.14859	Sterimol/B2: 5.30005	Sterimol/B3: 5.34383
Sterimol/B4: 6.23359	Sterimol/L: 20.8626

Surface and Volume Properties
Accessible surface: 693.458	Positive charged surface: 514.437	Negative charged surface: 176.592	Volume: 420.25
Hydrophobic surface: 575.721	Hydrophilic surface: 117.737

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

MMs00939773
CHEMDIV-ZINC04658122