MMsINC Database Search


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MMsINC code: MMs00803226

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

o1nc(nc1CNC(=O)c1ccc(cc1)C(C)(C)C)-c1ccc(OC)cc1

InChI:

InChI=1/C21H23N3O3/c1-21(2,3)16-9-5-15(6-10-16)20(25)22-13-18-23-19(24-27-18)14-7-11-17(26-4)12-8-14/h5-12H,13H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.072 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -7.16772	SlogP: 4.2391	Reactive groups: 0

Topological Properties
Globularity: 0.0458845	Sterimol/B1: 2.13178	Sterimol/B2: 2.88797	Sterimol/B3: 5.24147
Sterimol/B4: 7.1541	Sterimol/L: 20.4174

Surface and Volume Properties
Accessible surface: 672.416	Positive charged surface: 418.129	Negative charged surface: 254.287	Volume: 359.125
Hydrophobic surface: 507.946	Hydrophilic surface: 164.47

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.