MMsINC Database Search


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MMsINC code: MMs00490844

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)C(NC(=O)C(c1ccccc1)c1ccccc1)CC(C)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.401 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.20253	SlogP: 3.5224	Reactive groups: 0

Topological Properties
Globularity: 0.129876	Sterimol/B1: 2.97253	Sterimol/B2: 3.02031	Sterimol/B3: 5.02289
Sterimol/B4: 8.46242	Sterimol/L: 13.9852

Surface and Volume Properties
Accessible surface: 624.498	Positive charged surface: 412.238	Negative charged surface: 212.26	Volume: 348.875
Hydrophobic surface: 542.229	Hydrophilic surface: 82.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.