MMsINC Database Search


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MMsINC code: MMs00545747

Type: Neutral
Formula: C₂₅H₂₀N₂O

SMILES:

O1C(c2c(NC1c1cccnc1)cccc2)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H20N2O/c1-3-11-20(12-4-1)25(21-13-5-2-6-14-21)22-15-7-8-16-23(22)27-24(28-25)19-10-9-17-26-18-19/h1-18,24,27H/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.62 kcal/mol

Physical Properties
Molecular Weight: 364.448 g/mol	logS: -5.37267	SlogP: 5.9214	Reactive groups: 0

Topological Properties
Globularity: 0.44328	Sterimol/B1: 2.51344	Sterimol/B2: 3.23009	Sterimol/B3: 7.72865
Sterimol/B4: 9.44634	Sterimol/L: 14.2473

Surface and Volume Properties
Accessible surface: 603.707	Positive charged surface: 352.122	Negative charged surface: 251.584	Volume: 364.375
Hydrophobic surface: 577.629	Hydrophilic surface: 26.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.