MMsINC Database Search


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MMsINC code: MMs03418246

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)C(n1ccnc1)c1nccc2c1cccc2

InChI:

InChI=1/C22H21N3O3/c1-26-18-12-16(13-19(27-2)22(18)28-3)21(25-11-10-23-14-25)20-17-7-5-4-6-15(17)8-9-24-20/h4-14,21H,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.195 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.34271	SlogP: 4.1903	Reactive groups: 0

Topological Properties
Globularity: 0.394219	Sterimol/B1: 2.37697	Sterimol/B2: 5.42148	Sterimol/B3: 5.68831
Sterimol/B4: 9.10832	Sterimol/L: 14.4772

Surface and Volume Properties
Accessible surface: 633.689	Positive charged surface: 471.301	Negative charged surface: 151.153	Volume: 362
Hydrophobic surface: 575.048	Hydrophilic surface: 58.641

Pharmacophoric Properties
Hydrogen bond donors: 0	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.