MMsINC Database Search


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MMsINC code: MMs00892546

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(C)c1ccc(-n2c3c(nc2C)cc(cc3)C(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C22H20N4O2/c1-15-25-20-12-17(22(27)24-14-16-4-3-11-23-13-16)5-10-21(20)26(15)18-6-8-19(28-2)9-7-18/h3-13H,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4227 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -4.22101	SlogP: 3.93392	Reactive groups: 0

Topological Properties
Globularity: 0.0418149	Sterimol/B1: 2.38208	Sterimol/B2: 3.58873	Sterimol/B3: 3.93936
Sterimol/B4: 9.20714	Sterimol/L: 17.8692

Surface and Volume Properties
Accessible surface: 666.093	Positive charged surface: 442.632	Negative charged surface: 223.461	Volume: 359.5
Hydrophobic surface: 567.645	Hydrophilic surface: 98.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.