MMsINC Database Search


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MMsINC code: MMs00516150

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(C(C(=O)NCc1ccc(cc1)C(C)(C)C)c1ccccc1)C

InChI:

InChI=1/C20H25NO2/c1-20(2,3)17-12-10-15(11-13-17)14-21-19(22)18(23-4)16-8-6-5-7-9-16/h5-13,18H,14H2,1-4H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8887 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -5.46113	SlogP: 4.3499	Reactive groups: 0

Topological Properties
Globularity: 0.0845263	Sterimol/B1: 2.79223	Sterimol/B2: 4.5803	Sterimol/B3: 5.13692
Sterimol/B4: 5.68341	Sterimol/L: 16.0131

Surface and Volume Properties
Accessible surface: 613.255	Positive charged surface: 406.444	Negative charged surface: 206.811	Volume: 331
Hydrophobic surface: 521.428	Hydrophilic surface: 91.827

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.