MMsINC Database Search


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MMsINC code: MMs03730360

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1OC)-c1c(C)c(nc(N)c1C#N)-c1ccccc1

InChI:

InChI=1/C22H21N3O2/c1-4-27-18-11-10-16(12-19(18)26-3)20-14(2)21(15-8-6-5-7-9-15)25-22(24)17(20)13-23/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)=118.114 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -5.91981	SlogP: 4.5852	Reactive groups: 0

Topological Properties
Globularity: 0.109119	Sterimol/B1: 2.42882	Sterimol/B2: 2.77781	Sterimol/B3: 5.34427
Sterimol/B4: 7.88365	Sterimol/L: 17.2912

Surface and Volume Properties
Accessible surface: 639.295	Positive charged surface: 422.542	Negative charged surface: 213.126	Volume: 356
Hydrophobic surface: 469.243	Hydrophilic surface: 170.052

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.