MMsINC Database Search


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MMsINC code: MMs01694119

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(=O)C(N1CCCc2c1cccc2)C)C

InChI:

InChI=1/C20H24N2O3/c1-12-17(20(24)25-4)13(2)21-18(12)19(23)14(3)22-11-7-9-15-8-5-6-10-16(15)22/h5-6,8,10,14,21H,7,9,11H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.905 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.57612	SlogP: 3.44211	Reactive groups: 0

Topological Properties
Globularity: 0.0457842	Sterimol/B1: 2.43792	Sterimol/B2: 2.68481	Sterimol/B3: 4.46232
Sterimol/B4: 7.21859	Sterimol/L: 17.4384

Surface and Volume Properties
Accessible surface: 600.886	Positive charged surface: 394.44	Negative charged surface: 206.446	Volume: 336.25
Hydrophobic surface: 506.931	Hydrophilic surface: 93.955

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.