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MMsINC code: MMs00499159

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

OC(=O)CC(NC(=O)c1cc(ccc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H25NO3/c1-14-6-5-7-16(12-14)20(25)22-18(13-19(23)24)15-8-10-17(11-9-15)21(2,3)4/h5-12,18H,13H2,1-4H3,(H,22,25)(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7099 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.67017	SlogP: 4.33382	Reactive groups: 0

Topological Properties
Globularity: 0.103081	Sterimol/B1: 2.46938	Sterimol/B2: 2.81512	Sterimol/B3: 5.22144
Sterimol/B4: 10.2042	Sterimol/L: 16.5629

Surface and Volume Properties
Accessible surface: 631.202	Positive charged surface: 381.645	Negative charged surface: 249.558	Volume: 349
Hydrophobic surface: 466.803	Hydrophilic surface: 164.399

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

MMs00499160
CHEMBLOCK-ZINC00109674