MMsINC Database Search


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MMsINC code: MMs01670735

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O=C1N(CC(C1)C(=O)Nc1cc(ccc1C)C(OC)=O)Cc1ccc(cc1)C

InChI:

InChI=1/C22H24N2O4/c1-14-4-7-16(8-5-14)12-24-13-18(11-20(24)25)21(26)23-19-10-17(22(27)28-3)9-6-15(19)2/h4-10,18H,11-13H2,1-3H3,(H,23,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3788 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.22481	SlogP: 3.34364	Reactive groups: 0

Topological Properties
Globularity: 0.0605314	Sterimol/B1: 2.27137	Sterimol/B2: 4.55068	Sterimol/B3: 6.43849
Sterimol/B4: 6.75125	Sterimol/L: 19.7266

Surface and Volume Properties
Accessible surface: 681.742	Positive charged surface: 451.284	Negative charged surface: 230.457	Volume: 371.25
Hydrophobic surface: 567.829	Hydrophilic surface: 113.913

Pharmacophoric Properties
Hydrogen bond donors: 1	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.