MMsINC Database Search


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MMsINC code: MMs02088219

Type: Neutral
Formula: C₂₂H₂₂N₄O₃

SMILES:

O1CCN(CC1)c1nnc(cc1)-c1ccc(NC(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C22H22N4O3/c1-28-19-8-4-17(5-9-19)22(27)23-18-6-2-16(3-7-18)20-10-11-21(25-24-20)26-12-14-29-15-13-26/h2-11H,12-15H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.059 kcal/mol

Physical Properties
Molecular Weight: 390.443 g/mol	logS: -5.06526	SlogP: 3.2411	Reactive groups: 0

Topological Properties
Globularity: 0.00907463	Sterimol/B1: 2.59559	Sterimol/B2: 3.01698	Sterimol/B3: 3.19896
Sterimol/B4: 4.94861	Sterimol/L: 23.5487

Surface and Volume Properties
Accessible surface: 678.008	Positive charged surface: 450.525	Negative charged surface: 221.789	Volume: 368.125
Hydrophobic surface: 563.774	Hydrophilic surface: 114.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.