MMsINC Database Search


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MMsINC code: MMs00804348

Type: Neutral
Formula: C₂₀H₂₁N₃O₂

SMILES:

o1nc(nc1CNC(=O)c1ccc(cc1)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C20H21N3O2/c1-20(2,3)16-11-9-15(10-12-16)19(24)21-13-17-22-18(23-25-17)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6797 kcal/mol

Physical Properties
Molecular Weight: 335.407 g/mol	logS: -7.11734	SlogP: 4.2305	Reactive groups: 0

Topological Properties
Globularity: 0.0466097	Sterimol/B1: 2.71537	Sterimol/B2: 3.36724	Sterimol/B3: 4.99647
Sterimol/B4: 6.33534	Sterimol/L: 18.89

Surface and Volume Properties
Accessible surface: 628.922	Positive charged surface: 359.032	Negative charged surface: 269.89	Volume: 332.5
Hydrophobic surface: 475.349	Hydrophilic surface: 153.573

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.