MMsINC Database Search


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MMsINC code: MMs03100696

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1ccc(-n2c(ccc2C)C)cc1

InChI:

InChI=1/C22H20N4O/c1-15-7-8-16(2)26(15)19-11-9-17(10-12-19)22(27)25-24-14-18-13-23-21-6-4-3-5-20(18)21/h3-14,23H,1-2H3,(H,25,27)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.29 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -4.61592	SlogP: 4.33934	Reactive groups: 0

Topological Properties
Globularity: 0.0359646	Sterimol/B1: 2.47092	Sterimol/B2: 2.79695	Sterimol/B3: 5.956
Sterimol/B4: 6.37654	Sterimol/L: 20.1235

Surface and Volume Properties
Accessible surface: 655.435	Positive charged surface: 370.736	Negative charged surface: 278.119	Volume: 354.875
Hydrophobic surface: 523.993	Hydrophilic surface: 131.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.