MMsINC Database Search


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

MMsINC code: MMs00306944

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O(CCCC)c1ccc(cc1)C1=NNC(=Nc2c1cccc2)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.21 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -5.71442	SlogP: 4.6944	Reactive groups: 0

Topological Properties
Globularity: 0.0342907	Sterimol/B1: 3.17676	Sterimol/B2: 3.7834	Sterimol/B3: 5.07261
Sterimol/B4: 7.74604	Sterimol/L: 19.6824

Surface and Volume Properties
Accessible surface: 678.555	Positive charged surface: 458.538	Negative charged surface: 220.018	Volume: 371.5
Hydrophobic surface: 586.239	Hydrophilic surface: 92.316

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.