MMsINC Database Search


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MMsINC code: MMs00919830

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.393 kcal/mol

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

Topological Properties
Globularity: 0.0831299	Sterimol/B1: 2.49106	Sterimol/B2: 2.84855	Sterimol/B3: 5.74088
Sterimol/B4: 6.25052	Sterimol/L: 17.6233

Surface and Volume Properties
Accessible surface: 578.025	Positive charged surface: 367.806	Negative charged surface: 210.22	Volume: 333.125
Hydrophobic surface: 429.191	Hydrophilic surface: 148.834

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.