MMsINC Database Search


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MMsINC code: MMs03257157

Type: Neutral
Formula: C₂₂H₁₇N₃O₃

SMILES:

O1c2cc(ccc2OC1)C(Nc1ccncc1)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C22H17N3O3/c26-22-17(5-3-14-2-1-9-24-21(14)22)20(25-16-7-10-23-11-8-16)15-4-6-18-19(12-15)28-13-27-18/h1-12,20,26H,13H2,(H,23,25)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.835 kcal/mol

Physical Properties
Molecular Weight: 371.396 g/mol	logS: -3.64069	SlogP: 4.3611	Reactive groups: 0

Topological Properties
Globularity: 0.213538	Sterimol/B1: 2.34256	Sterimol/B2: 3.99119	Sterimol/B3: 4.40622
Sterimol/B4: 11.4423	Sterimol/L: 13.7418

Surface and Volume Properties
Accessible surface: 601.59	Positive charged surface: 407.011	Negative charged surface: 189.984	Volume: 343.375
Hydrophobic surface: 475.083	Hydrophilic surface: 126.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.