MMsINC Database Search


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

MMsINC code: MMs01058911

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(N1CCCCCC1)c1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C20H22N4O/c1-15-22-18-7-6-12-21-19(18)24(15)17-10-8-16(9-11-17)20(25)23-13-4-2-3-5-14-23/h6-12H,2-5,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.309 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.48972	SlogP: 3.74512	Reactive groups: 0

Topological Properties
Globularity: 0.078336	Sterimol/B1: 2.09478	Sterimol/B2: 3.32668	Sterimol/B3: 4.61423
Sterimol/B4: 8.35788	Sterimol/L: 16.4901

Surface and Volume Properties
Accessible surface: 587.72	Positive charged surface: 407.099	Negative charged surface: 180.621	Volume: 329.75
Hydrophobic surface: 525.931	Hydrophilic surface: 61.789

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.