MMsINC Database Search


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MMsINC code: MMs00382715

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1cc(nc(N)c1C#N)-c1ccc(OCC)cc1

InChI:

InChI=1/C22H21N3O3/c1-4-28-16-8-5-14(6-9-16)19-12-17(18(13-23)22(24)25-19)15-7-10-20(26-2)21(11-15)27-3/h5-12H,4H2,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.438 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.80972	SlogP: 4.28538	Reactive groups: 0

Topological Properties
Globularity: 0.0489768	Sterimol/B1: 3.8108	Sterimol/B2: 3.88523	Sterimol/B3: 4.05505
Sterimol/B4: 8.41232	Sterimol/L: 18.0062

Surface and Volume Properties
Accessible surface: 664.97	Positive charged surface: 452.279	Negative charged surface: 202.386	Volume: 363.375
Hydrophobic surface: 487.202	Hydrophilic surface: 177.768

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.