MMsINC Database Search


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MMsINC code: MMs00919829

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)N1CC2(CC(CC1C2)(C)C)C

InChI:

InChI=1/C20H24N2O3/c1-19(2)9-14-10-20(3,11-19)12-22(14)18(24)16-8-17(25-21-16)13-4-6-15(23)7-5-13/h4-8,14,23H,9-12H2,1-3H3/t14-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.206 kcal/mol

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

Topological Properties
Globularity: 0.0850914	Sterimol/B1: 2.56225	Sterimol/B2: 2.76011	Sterimol/B3: 5.49466
Sterimol/B4: 6.58966	Sterimol/L: 17.5701

Surface and Volume Properties
Accessible surface: 585.94	Positive charged surface: 371.441	Negative charged surface: 214.499	Volume: 332.875
Hydrophobic surface: 437.584	Hydrophilic surface: 148.356

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.