MMsINC Database Search


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MMsINC code: MMs01518934

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C20H24N2O3/c1-13-8-14(2)11-22(10-13)19(23)12-25-20(24)17-9-15(3)21-18-7-5-4-6-16(17)18/h4-7,9,13-14H,8,10-12H2,1-3H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4067 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.89281	SlogP: 3.20452	Reactive groups: 0

Topological Properties
Globularity: 0.0336098	Sterimol/B1: 1.969	Sterimol/B2: 3.55361	Sterimol/B3: 3.69888
Sterimol/B4: 8.86374	Sterimol/L: 17.7749

Surface and Volume Properties
Accessible surface: 611.69	Positive charged surface: 406.051	Negative charged surface: 200.596	Volume: 336.625
Hydrophobic surface: 495.798	Hydrophilic surface: 115.892

Pharmacophoric Properties
Hydrogen bond donors: 0	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.