MMsINC Database Search


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MMsINC code: MMs00543989

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(NCCc1ccccc1)Cn1c2c(nc1-c1ncccc1)cccc2

InChI:

InChI=1/C22H20N4O/c27-21(24-15-13-17-8-2-1-3-9-17)16-26-20-12-5-4-10-18(20)25-22(26)19-11-6-7-14-23-19/h1-12,14H,13,15-16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8713 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.09685	SlogP: 3.72357	Reactive groups: 0

Topological Properties
Globularity: 0.0638049	Sterimol/B1: 2.097	Sterimol/B2: 4.86003	Sterimol/B3: 6.06737
Sterimol/B4: 7.56264	Sterimol/L: 16.8361

Surface and Volume Properties
Accessible surface: 650.843	Positive charged surface: 396.308	Negative charged surface: 254.535	Volume: 353
Hydrophobic surface: 590.809	Hydrophilic surface: 60.034

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

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Ions/Tautomers related molecules: no related molecules available.