MMsINC Database Search


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

MMsINC code: MMs01058875

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(NC1CCCCC1C)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

InChI=1/C20H22N4O/c1-14-5-2-3-6-17(14)23-20(25)15-8-10-16(11-9-15)24-13-22-18-7-4-12-21-19(18)24/h4,7-14,17H,2-3,5-6H2,1H3,(H,23,25)/t14-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1984 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.32041	SlogP: 3.729	Reactive groups: 0

Topological Properties
Globularity: 0.0332956	Sterimol/B1: 2.52097	Sterimol/B2: 2.56905	Sterimol/B3: 4.15811
Sterimol/B4: 6.78324	Sterimol/L: 18.7906

Surface and Volume Properties
Accessible surface: 599.413	Positive charged surface: 408.39	Negative charged surface: 191.023	Volume: 333.625
Hydrophobic surface: 513.356	Hydrophilic surface: 86.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.