MMsINC Database Search


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MMsINC code: MMs00172102

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1cn-1c2C(=Nc2c-1cccc2)Cc1ccccc1)C

InChI:

InChI=1/C22H18N4O2/c1-24-19-15(21(27)25(2)22(24)28)13-26-18-11-7-6-10-16(18)23-17(20(19)26)12-14-8-4-3-5-9-14/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0589 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -4.44734	SlogP: 3.79597	Reactive groups: 0

Topological Properties
Globularity: 0.0788167	Sterimol/B1: 2.11575	Sterimol/B2: 2.30709	Sterimol/B3: 5.25036
Sterimol/B4: 9.62274	Sterimol/L: 15.7267

Surface and Volume Properties
Accessible surface: 597.365	Positive charged surface: 365.535	Negative charged surface: 231.83	Volume: 346
Hydrophobic surface: 498.939	Hydrophilic surface: 98.426

Pharmacophoric Properties
Hydrogen bond donors: 0	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.