MMsINC Database Search


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MMsINC code: MMs00647403

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2ccc(cc2C)C)cc1

InChI:

InChI=1/C22H24N2O3/c1-5-26-16-8-10-20-17(12-16)21(18(13-23-20)22(25)27-6-2)24-19-9-7-14(3)11-15(19)4/h7-13H,5-6H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.742 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.31466	SlogP: 5.17064	Reactive groups: 0

Topological Properties
Globularity: 0.124713	Sterimol/B1: 4.10678	Sterimol/B2: 4.70201	Sterimol/B3: 5.98431
Sterimol/B4: 6.70896	Sterimol/L: 17.8038

Surface and Volume Properties
Accessible surface: 663.404	Positive charged surface: 460.001	Negative charged surface: 200.248	Volume: 367.125
Hydrophobic surface: 563.847	Hydrophilic surface: 99.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.