MMsINC Database Search


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

MMsINC code: MMs00716046

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(NCc1cn(nc1C)C)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C23H22N4O/c1-15-7-6-8-17(11-15)22-12-20(19-9-4-5-10-21(19)25-22)23(28)24-13-18-14-27(3)26-16(18)2/h4-12,14H,13H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.856 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -5.39999	SlogP: 4.80774	Reactive groups: 0

Topological Properties
Globularity: 0.0716422	Sterimol/B1: 3.13577	Sterimol/B2: 3.82829	Sterimol/B3: 4.56171
Sterimol/B4: 10.9538	Sterimol/L: 16.4385

Surface and Volume Properties
Accessible surface: 671.928	Positive charged surface: 410.351	Negative charged surface: 251.407	Volume: 370.25
Hydrophobic surface: 583.381	Hydrophilic surface: 88.547

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.