MMsINC Database Search


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MMsINC code: MMs02739598

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O1CCN(CC1)C(=O)C1N(Cc2c(C1)cccc2)C(OCc1ccccc1)=O

InChI:

InChI=1/C22H24N2O4/c25-21(23-10-12-27-13-11-23)20-14-18-8-4-5-9-19(18)15-24(20)22(26)28-16-17-6-2-1-3-7-17/h1-9,20H,10-16H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.955 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -3.81167	SlogP: 3.14167	Reactive groups: 0

Topological Properties
Globularity: 0.136797	Sterimol/B1: 4.03205	Sterimol/B2: 4.08759	Sterimol/B3: 5.79783
Sterimol/B4: 8.57502	Sterimol/L: 15.0029

Surface and Volume Properties
Accessible surface: 647.692	Positive charged surface: 443.182	Negative charged surface: 204.51	Volume: 365.125
Hydrophobic surface: 592.747	Hydrophilic surface: 54.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.