MMsINC Database Search


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MMsINC code: MMs01700450

Type: Neutral
Formula: C₂₂H₂₀N₆O₂

SMILES:

O(C)c1ccccc1Nc1ncccc1C(=O)Nc1n(ncc1)Cc1ncccc1

InChI:

InChI=1/C22H20N6O2/c1-30-19-10-3-2-9-18(19)26-21-17(8-6-13-24-21)22(29)27-20-11-14-25-28(20)15-16-7-4-5-12-23-16/h2-14H,15H2,1H3,(H,24,26)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.679 kcal/mol

Physical Properties
Molecular Weight: 400.442 g/mol	logS: -3.38268	SlogP: 3.9923	Reactive groups: 0

Topological Properties
Globularity: 0.0703521	Sterimol/B1: 2.72062	Sterimol/B2: 3.85406	Sterimol/B3: 4.59541
Sterimol/B4: 9.37054	Sterimol/L: 18.8247

Surface and Volume Properties
Accessible surface: 681.339	Positive charged surface: 478.871	Negative charged surface: 202.468	Volume: 377.625
Hydrophobic surface: 614.411	Hydrophilic surface: 66.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.