MMsINC Database Search


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MMsINC code: MMs01005917

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C22H20N4O2/c1-28-19-12-6-5-10-17(19)25-21(27)14-13-20-24-18-11-7-15-23-22(18)26(20)16-8-3-2-4-9-16/h2-12,15H,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.127 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.29695	SlogP: 4.00037	Reactive groups: 0

Topological Properties
Globularity: 0.114495	Sterimol/B1: 2.4198	Sterimol/B2: 5.48186	Sterimol/B3: 6.31534
Sterimol/B4: 6.90248	Sterimol/L: 17.7662

Surface and Volume Properties
Accessible surface: 666.435	Positive charged surface: 447.175	Negative charged surface: 219.26	Volume: 360.75
Hydrophobic surface: 589.962	Hydrophilic surface: 76.473

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.