MMsINC Database Search


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

MMsINC code: MMs01058876

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2152 kcal/mol

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

Topological Properties
Globularity: 0.0660328	Sterimol/B1: 2.31735	Sterimol/B2: 4.13854	Sterimol/B3: 5.10073
Sterimol/B4: 6.39982	Sterimol/L: 18.6513

Surface and Volume Properties
Accessible surface: 600.886	Positive charged surface: 409.82	Negative charged surface: 191.066	Volume: 334
Hydrophobic surface: 515.435	Hydrophilic surface: 85.451

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.