MMsINC Database Search


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MMsINC code: MMs01692503

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(Nc1nn(cc1)C)c1cc(nc2c1cccc2)-c1ccc(cc1C)C

InChI:

InChI=1/C22H20N4O/c1-14-8-9-16(15(2)12-14)20-13-18(17-6-4-5-7-19(17)23-20)22(27)24-21-10-11-26(3)25-21/h4-13H,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8654 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -5.92774	SlogP: 4.86364	Reactive groups: 0

Topological Properties
Globularity: 0.0369485	Sterimol/B1: 2.25142	Sterimol/B2: 2.98648	Sterimol/B3: 4.16404
Sterimol/B4: 11.1067	Sterimol/L: 17.273

Surface and Volume Properties
Accessible surface: 634.677	Positive charged surface: 385.524	Negative charged surface: 240.154	Volume: 352.75
Hydrophobic surface: 540.623	Hydrophilic surface: 94.054

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.