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MMsINC code: MMs00539223

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

OC(=O)CC(NC(=O)Cc1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H25NO3/c1-21(2,3)17-11-9-16(10-12-17)18(14-20(24)25)22-19(23)13-15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,22,23)(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8047 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.25772	SlogP: 3.95427	Reactive groups: 0

Topological Properties
Globularity: 0.0685327	Sterimol/B1: 2.33041	Sterimol/B2: 2.51618	Sterimol/B3: 4.72121
Sterimol/B4: 8.43784	Sterimol/L: 18.4408

Surface and Volume Properties
Accessible surface: 633.457	Positive charged surface: 396.945	Negative charged surface: 236.512	Volume: 347
Hydrophobic surface: 470.492	Hydrophilic surface: 162.965

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00539224
CHEMBLOCK-ZINC03628993