MMsINC Database Search


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MMsINC code: MMs01038848

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

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

InChI:

InChI=1/C21H23N3O2/c1-14-5-7-15(8-6-14)19-23-18(26-24-19)13-22-20(25)16-9-11-17(12-10-16)21(2,3)4/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)=101.052 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -7.59126	SlogP: 4.53892	Reactive groups: 0

Topological Properties
Globularity: 0.0407826	Sterimol/B1: 2.53261	Sterimol/B2: 3.19639	Sterimol/B3: 4.35633
Sterimol/B4: 7.47261	Sterimol/L: 20.1563

Surface and Volume Properties
Accessible surface: 658.648	Positive charged surface: 382.5	Negative charged surface: 276.149	Volume: 352.125
Hydrophobic surface: 505.417	Hydrophilic surface: 153.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.