MMsINC Database Search


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

CHEMDIV-ZINC06807025

MMsINC code: MMs01034487

Type: Ionized
Formula: C₂₆H₂₈N₅O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1cnn(c1-n1cccc1)-c1ccccc1

InChI:

InChI=1/C26H27N5O/c32-25(28-22-13-17-29(18-14-22)20-21-9-3-1-4-10-21)24-19-27-31(23-11-5-2-6-12-23)26(24)30-15-7-8-16-30/h1-12,15-16,19,22H,13-14,17-18,20H2,(H,28,32)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2311 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.544 g/mol	logS: -4.35105	SlogP: 2.9067	Reactive groups: 0

Topological Properties
Globularity: 0.0497252	Sterimol/B1: 2.80549	Sterimol/B2: 3.52847	Sterimol/B3: 5.77812
Sterimol/B4: 7.34615	Sterimol/L: 21.7306

Surface and Volume Properties
Accessible surface: 741.905	Positive charged surface: 469.007	Negative charged surface: 272.899	Volume: 434.25
Hydrophobic surface: 655.555	Hydrophilic surface: 86.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01034486
CHEMDIV-ZINC06807025