MMsINC Database Search


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MMsINC code: MMs00647200

Type: Neutral
Formula: C₂₂H₁₈N₄O₂

SMILES:

O(C(=O)c1ccc(Nc2nc(nc3c2cccc3)-c2cccnc2)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4709 kcal/mol

Physical Properties
Molecular Weight: 370.412 g/mol	logS: -6.20246	SlogP: 4.6121	Reactive groups: 0

Topological Properties
Globularity: 0.0294192	Sterimol/B1: 2.52938	Sterimol/B2: 4.14406	Sterimol/B3: 6.0379
Sterimol/B4: 6.53221	Sterimol/L: 18.1557

Surface and Volume Properties
Accessible surface: 655.03	Positive charged surface: 407.722	Negative charged surface: 235.42	Volume: 354.75
Hydrophobic surface: 532.718	Hydrophilic surface: 122.312

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.