MMsINC Database Search


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MMsINC code: MMs03740002

Type: Neutral
Formula: C₂₂H₂₁N₃O₂

SMILES:

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

InChI:

InChI=1/C22H21N3O2/c1-4-14-5-7-15(8-6-14)19-12-17(18(13-23)22(24)25-19)16-9-10-20(26-2)21(11-16)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)=108.405 kcal/mol

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

Topological Properties
Globularity: 0.0638477	Sterimol/B1: 2.98007	Sterimol/B2: 4.18238	Sterimol/B3: 4.66332
Sterimol/B4: 7.64207	Sterimol/L: 17.7259

Surface and Volume Properties
Accessible surface: 651.191	Positive charged surface: 435.446	Negative charged surface: 204.623	Volume: 357.625
Hydrophobic surface: 479.73	Hydrophilic surface: 171.461

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.