MMsINC Database Search


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

MMsINC code: MMs00269343

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

OCCN1CCN(CC1)Cc1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H26N4O/c26-15-14-23-10-12-24(13-11-23)17-21-22-19-8-4-5-9-20(19)25(21)16-18-6-2-1-3-7-18/h1-9,26H,10-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.056 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -3.01395	SlogP: 2.7273	Reactive groups: 0

Topological Properties
Globularity: 0.180722	Sterimol/B1: 2.11982	Sterimol/B2: 2.37343	Sterimol/B3: 5.72849
Sterimol/B4: 9.24889	Sterimol/L: 15.3089

Surface and Volume Properties
Accessible surface: 590.237	Positive charged surface: 417.967	Negative charged surface: 172.27	Volume: 358.125
Hydrophobic surface: 505.62	Hydrophilic surface: 84.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00269344
ASINEX-ZINC02334620