MMsINC Database Search


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

MMsINC code: MMs00842624

Type: Neutral
Formula: C₁₇H₂₄N₄O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NCCN(C)C)cccc2

InChI:

InChI=1/C17H24N4O2/c1-20(2)12-9-18-16(22)13-7-10-21(11-8-13)17-19-14-5-3-4-6-15(14)23-17/h3-6,13H,7-12H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2989 kcal/mol

Physical Properties
Molecular Weight: 316.405 g/mol	logS: -2.92336	SlogP: 1.722	Reactive groups: 0

Topological Properties
Globularity: 0.0197087	Sterimol/B1: 2.57524	Sterimol/B2: 2.75378	Sterimol/B3: 3.27278
Sterimol/B4: 5.9465	Sterimol/L: 20.349

Surface and Volume Properties
Accessible surface: 604.954	Positive charged surface: 471.648	Negative charged surface: 133.306	Volume: 316
Hydrophobic surface: 515.48	Hydrophilic surface: 89.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00842625
CHEMDIV-ZINC00218568