MMsINC Database Search


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

MMsINC code: MMs02970794

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O1CCN(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2cc(ccc2)C)CC1

InChI:

InChI=1/C23H23N5O/c1-17-6-5-9-19(14-17)28-15-20(18-7-3-2-4-8-18)21-22(24-16-25-23(21)28)26-27-10-12-29-13-11-27/h2-9,14-16H,10-13H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.164 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -6.42337	SlogP: 4.05502	Reactive groups: 0

Topological Properties
Globularity: 0.078111	Sterimol/B1: 2.4096	Sterimol/B2: 4.88237	Sterimol/B3: 6.10061
Sterimol/B4: 6.20154	Sterimol/L: 17.4175

Surface and Volume Properties
Accessible surface: 661.205	Positive charged surface: 455.697	Negative charged surface: 200.952	Volume: 380.75
Hydrophobic surface: 586.855	Hydrophilic surface: 74.35

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.