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MMsINC code: MMs03151945

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(CCCOc1ccc(cc1)\C=N\NC(=O)N)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H27N3O3/c1-21(2,3)17-7-11-19(12-8-17)27-14-4-13-26-18-9-5-16(6-10-18)15-23-24-20(22)25/h5-12,15H,4,13-14H2,1-3H3,(H3,22,24,25)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0274 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -5.83391	SlogP: 3.8342	Reactive groups: 0

Topological Properties
Globularity: 0.0123068	Sterimol/B1: 2.37482	Sterimol/B2: 4.87441	Sterimol/B3: 5.2141
Sterimol/B4: 6.06162	Sterimol/L: 22.4439

Surface and Volume Properties
Accessible surface: 709.519	Positive charged surface: 463.096	Negative charged surface: 246.423	Volume: 375
Hydrophobic surface: 482.781	Hydrophilic surface: 226.738

Pharmacophoric Properties
Hydrogen bond donors: 2	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.