MMsINC Database Search


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MMsINC code: MMs00080689

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(CC(=O)NC(C)c1ccccc1)c1ccccc1C(C)(C)C

InChI:

InChI=1/C20H25NO2/c1-15(16-10-6-5-7-11-16)21-19(22)14-23-18-13-9-8-12-17(18)20(2,3)4/h5-13,15H,14H2,1-4H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5598 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -5.40907	SlogP: 4.3358	Reactive groups: 0

Topological Properties
Globularity: 0.0591041	Sterimol/B1: 2.14981	Sterimol/B2: 2.86596	Sterimol/B3: 5.6144
Sterimol/B4: 7.15528	Sterimol/L: 16.8296

Surface and Volume Properties
Accessible surface: 603.297	Positive charged surface: 371.022	Negative charged surface: 232.275	Volume: 330.75
Hydrophobic surface: 504.618	Hydrophilic surface: 98.679

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.