MMsINC Database Search


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MMsINC code: MMs03793352

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1OC)-c1cc(nc(N)c1C#N)-c1ccc(cc1)C

InChI:

InChI=1/C22H21N3O2/c1-4-27-20-10-9-16(11-21(20)26-3)17-12-19(25-22(24)18(17)13-23)15-7-5-14(2)6-8-15/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)=106.106 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -6.23326	SlogP: 4.5852	Reactive groups: 0

Topological Properties
Globularity: 0.0504985	Sterimol/B1: 2.41212	Sterimol/B2: 2.801	Sterimol/B3: 4.55589
Sterimol/B4: 8.9317	Sterimol/L: 18.3949

Surface and Volume Properties
Accessible surface: 640.497	Positive charged surface: 418.774	Negative charged surface: 213.598	Volume: 357.625
Hydrophobic surface: 475.496	Hydrophilic surface: 165.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.