MMsINC Database Search


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MMsINC code: MMs01232045

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

O(CC(=O)NC(C)c1ccccc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C20H25NO2/c1-14(2)18-11-10-15(3)12-19(18)23-13-20(22)21-16(4)17-8-6-5-7-9-17/h5-12,14,16H,13H2,1-4H3,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1088 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -5.36777	SlogP: 4.47012	Reactive groups: 0

Topological Properties
Globularity: 0.0575775	Sterimol/B1: 1.969	Sterimol/B2: 3.84475	Sterimol/B3: 3.96515
Sterimol/B4: 8.90311	Sterimol/L: 16.6418

Surface and Volume Properties
Accessible surface: 624.293	Positive charged surface: 392.949	Negative charged surface: 231.344	Volume: 332.5
Hydrophobic surface: 524.798	Hydrophilic surface: 99.495

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.