MMsINC Database Search


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

MMsINC code: MMs02301756

Type: Neutral
Formula: C₂₃H₂₀N₄O

SMILES:

O=C(Nc1ccccc1-c1ccccc1)Nc1cc2c(nc(cc2N)C)cc1

InChI:

InChI=1/C23H20N4O/c1-15-13-20(24)19-14-17(11-12-22(19)25-15)26-23(28)27-21-10-6-5-9-18(21)16-7-3-2-4-8-16/h2-14H,1H3,(H2,24,25)(H2,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.806 kcal/mol

Physical Properties
Molecular Weight: 368.44 g/mol	logS: -6.30124	SlogP: 5.43642	Reactive groups: 0

Topological Properties
Globularity: 0.044962	Sterimol/B1: 2.90875	Sterimol/B2: 4.39768	Sterimol/B3: 5.28629
Sterimol/B4: 6.39143	Sterimol/L: 18.3644

Surface and Volume Properties
Accessible surface: 655.52	Positive charged surface: 385.903	Negative charged surface: 259.884	Volume: 359.625
Hydrophobic surface: 543.217	Hydrophilic surface: 112.303

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.