MMsINC Database Search


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

MMsINC code: MMs00874690

Type: Neutral
Formula: C₂₀H₂₄N₆O

SMILES:

O=C1N(CCC1)CCCNc1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C20H24N6O/c1-14-6-7-17(15(2)11-14)26-20-16(12-24-26)19(22-13-23-20)21-8-4-10-25-9-3-5-18(25)27/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1835 kcal/mol

Physical Properties
Molecular Weight: 364.453 g/mol	logS: -4.29582	SlogP: 2.85674	Reactive groups: 0

Topological Properties
Globularity: 0.0246397	Sterimol/B1: 3.38815	Sterimol/B2: 3.59114	Sterimol/B3: 4.60236
Sterimol/B4: 4.92488	Sterimol/L: 21.3422

Surface and Volume Properties
Accessible surface: 667.965	Positive charged surface: 483.821	Negative charged surface: 179.79	Volume: 359.25
Hydrophobic surface: 549.218	Hydrophilic surface: 118.747

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: no related molecules available.