MMsINC Database Search


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

MMsINC code: MMs03045180

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O(CC)c1ccccc1-n1nc(c2CCCCNc12)Cc1ncccc1

InChI:

InChI=1/C21H24N4O/c1-2-26-20-12-4-3-11-19(20)25-21-17(10-6-8-14-23-21)18(24-25)15-16-9-5-7-13-22-16/h3-5,7,9,11-13,23H,2,6,8,10,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.833 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -3.46214	SlogP: 4.00494	Reactive groups: 0

Topological Properties
Globularity: 0.134862	Sterimol/B1: 2.69603	Sterimol/B2: 3.36332	Sterimol/B3: 4.94485
Sterimol/B4: 9.77018	Sterimol/L: 12.9756

Surface and Volume Properties
Accessible surface: 607.956	Positive charged surface: 441.798	Negative charged surface: 166.159	Volume: 351.25
Hydrophobic surface: 561.069	Hydrophilic surface: 46.887

Pharmacophoric Properties
Hydrogen bond donors: 1	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.