MMsINC Database Search


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

MMsINC code: MMs00200326

Type: Neutral
Formula: C₂₀H₂₄N₆O

SMILES:

O=C(N\N=C\c1ccc(N(CC)CC)cc1)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C20H24N6O/c1-4-26(5-2)16-10-8-15(9-11-16)14-21-24-20(27)18-13-17(22-23-18)19-7-6-12-25(19)3/h6-14H,4-5H2,1-3H3,(H,22,23)(H,24,27)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9416 kcal/mol

Physical Properties
Molecular Weight: 364.453 g/mol	logS: -3.41015	SlogP: 3.3845	Reactive groups: 0

Topological Properties
Globularity: 0.0126256	Sterimol/B1: 2.0672	Sterimol/B2: 2.54226	Sterimol/B3: 4.53484
Sterimol/B4: 6.85576	Sterimol/L: 22.1982

Surface and Volume Properties
Accessible surface: 679.06	Positive charged surface: 439.736	Negative charged surface: 239.324	Volume: 366.125
Hydrophobic surface: 456.716	Hydrophilic surface: 222.344

Pharmacophoric Properties
Hydrogen bond donors: 3	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.