MMsINC Database Search


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

MMsINC code: MMs01059696

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(NCc1cccnc1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC

InChI:

InChI=1/C23H23N5O/c1-4-17-7-9-19(10-8-17)28-22-21(16(3)27-28)20(12-15(2)26-22)23(29)25-14-18-6-5-11-24-13-18/h5-13H,4,14H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.752 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -5.6362	SlogP: 4.19111	Reactive groups: 0

Topological Properties
Globularity: 0.0353155	Sterimol/B1: 3.11179	Sterimol/B2: 4.21345	Sterimol/B3: 5.48455
Sterimol/B4: 5.62709	Sterimol/L: 21.3856

Surface and Volume Properties
Accessible surface: 698.725	Positive charged surface: 459.368	Negative charged surface: 234.134	Volume: 383.125
Hydrophobic surface: 610.514	Hydrophilic surface: 88.211

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.