MMsINC Database Search


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

CHEMDIV-ZINC01447753

MMsINC code: MMs00865981

Type: Ionized
Formula: C₂₅H₂₈N₅O+

SMILES:

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

InChI:

InChI=1/C25H27N5O/c1-3-31-21-11-9-20(10-12-21)30-17-22(19-7-5-4-6-8-19)23-24(26-18-27-25(23)30)29-15-13-28(2)14-16-29/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)=125.903 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: 0.0362167	Sterimol/B1: 3.46136	Sterimol/B2: 4.01483	Sterimol/B3: 5.65281
Sterimol/B4: 5.882	Sterimol/L: 20.8347

Surface and Volume Properties
Accessible surface: 698.664	Positive charged surface: 525.151	Negative charged surface: 170.05	Volume: 422.125
Hydrophobic surface: 564.068	Hydrophilic surface: 134.596

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:

MMs00865980
CHEMDIV-ZINC01447753