MMsINC Database Search


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MMsINC code: MMs01058888

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(CC)c1ccccc1CNC(=O)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.454 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.79299	SlogP: 4.0156	Reactive groups: 0

Topological Properties
Globularity: 0.0948736	Sterimol/B1: 2.39291	Sterimol/B2: 2.54414	Sterimol/B3: 6.69636
Sterimol/B4: 7.4378	Sterimol/L: 17.7108

Surface and Volume Properties
Accessible surface: 667.325	Positive charged surface: 426.626	Negative charged surface: 240.699	Volume: 360.625
Hydrophobic surface: 565.571	Hydrophilic surface: 101.754

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.