MMsINC Database Search


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MMsINC code: MMs03739996

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

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

InChI:

InChI=1/C22H21N3O2/c1-4-14-5-7-15(8-6-14)20-12-17(19(13-23)22(24)25-20)18-11-16(26-2)9-10-21(18)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)=102.062 kcal/mol

Physical Properties
Molecular Weight: 359.429 g/mol	logS: -6.42127	SlogP: 4.44905	Reactive groups: 0

Topological Properties
Globularity: 0.084378	Sterimol/B1: 3.27234	Sterimol/B2: 4.34202	Sterimol/B3: 4.9625
Sterimol/B4: 7.84754	Sterimol/L: 16.9812

Surface and Volume Properties
Accessible surface: 653.147	Positive charged surface: 438.652	Negative charged surface: 206.634	Volume: 357.375
Hydrophobic surface: 483.852	Hydrophilic surface: 169.295

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.