MMsINC Database Search


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

MMsINC code: MMs00939747

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3Nc2ccc(cc2)CCCC)cc1

InChI:

InChI=1/C22H23N5O/c1-3-4-5-16-6-8-17(9-7-16)26-21-20-14-25-27(22(20)24-15-23-21)18-10-12-19(28-2)13-11-18/h6-15H,3-5H2,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.811 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -7.05437	SlogP: 4.91027	Reactive groups: 0

Topological Properties
Globularity: 0.0174729	Sterimol/B1: 2.24754	Sterimol/B2: 3.11476	Sterimol/B3: 4.52906
Sterimol/B4: 5.75243	Sterimol/L: 23.2982

Surface and Volume Properties
Accessible surface: 688.968	Positive charged surface: 484.772	Negative charged surface: 199.609	Volume: 370.5
Hydrophobic surface: 583.1	Hydrophilic surface: 105.868

Pharmacophoric Properties
Hydrogen bond donors: 1	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.