MMsINC Database Search


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MMsINC code: MMs03764536

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C)c1cc(OC)cc(OC)c1-c1cc(nc(N)c1C#N)-c1cc(OC)ccc1

InChI:

InChI=1/C22H21N3O4/c1-26-14-7-5-6-13(8-14)18-11-16(17(12-23)22(24)25-18)21-19(28-3)9-15(27-2)10-20(21)29-4/h5-11H,1-4H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.738 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -5.53289	SlogP: 3.90388	Reactive groups: 0

Topological Properties
Globularity: 0.163884	Sterimol/B1: 3.92396	Sterimol/B2: 5.27298	Sterimol/B3: 5.44154
Sterimol/B4: 6.29306	Sterimol/L: 19.0093

Surface and Volume Properties
Accessible surface: 678.833	Positive charged surface: 502.126	Negative charged surface: 170.738	Volume: 373.75
Hydrophobic surface: 518.011	Hydrophilic surface: 160.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.