MMsINC Database Search


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

MMsINC code: MMs01249989

Type: Neutral
Formula: C₂₂H₂₄N₆O₂

SMILES:

O1CCN(CC1)CCCn1c2N=CN(CC=C)C(=O)c2c2nc3c(nc12)cccc3

InChI:

InChI=1/C22H24N6O2/c1-2-8-27-15-23-20-18(22(27)29)19-21(25-17-7-4-3-6-16(17)24-19)28(20)10-5-9-26-11-13-30-14-12-26/h2-4,6-7,15H,1,5,8-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8593 kcal/mol

Physical Properties
Molecular Weight: 404.474 g/mol	logS: -4.3419	SlogP: 2.8748	Reactive groups: 0

Topological Properties
Globularity: 0.0641843	Sterimol/B1: 2.61132	Sterimol/B2: 3.61058	Sterimol/B3: 4.03891
Sterimol/B4: 11.371	Sterimol/L: 18.0224

Surface and Volume Properties
Accessible surface: 699.578	Positive charged surface: 505.637	Negative charged surface: 193.941	Volume: 388.875
Hydrophobic surface: 530.878	Hydrophilic surface: 168.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

MMs01249990
ENAMINE-ZINC02330983