MMsINC Database Search


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

MMsINC code: MMs01005902

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1cc(ccc1)CC)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C23H22N4O/c1-2-17-8-6-9-18(16-17)25-22(28)14-13-21-26-20-12-7-15-24-23(20)27(21)19-10-4-3-5-11-19/h3-12,15-16H,2,13-14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.35 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.23571	SlogP: 4.55414	Reactive groups: 0

Topological Properties
Globularity: 0.0779147	Sterimol/B1: 2.19164	Sterimol/B2: 5.2356	Sterimol/B3: 6.02625
Sterimol/B4: 6.7289	Sterimol/L: 18.9876

Surface and Volume Properties
Accessible surface: 674.779	Positive charged surface: 436.335	Negative charged surface: 238.444	Volume: 371.875
Hydrophobic surface: 576.538	Hydrophilic surface: 98.241

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.