MMsINC Database Search


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MMsINC code: MMs00920313

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)N1CC2(CC(CC1C2)(C)C)C

InChI:

InChI=1/C20H24N2O3/c1-19(2)9-13-10-20(3,11-19)12-22(13)18(24)15-8-17(25-21-15)14-6-4-5-7-16(14)23/h4-8,13,23H,9-12H2,1-3H3/t13-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.654 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.67082	SlogP: 4.088	Reactive groups: 0

Topological Properties
Globularity: 0.0766907	Sterimol/B1: 2.54053	Sterimol/B2: 2.87921	Sterimol/B3: 5.19126
Sterimol/B4: 6.9025	Sterimol/L: 17.0453

Surface and Volume Properties
Accessible surface: 585.722	Positive charged surface: 375.616	Negative charged surface: 210.106	Volume: 331.25
Hydrophobic surface: 446.091	Hydrophilic surface: 139.631

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.